(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide

C52H73Br3N6O5 — CID 158273464

IUPAC(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide
SMILESCC(C)C(=O)[C@H](CCNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC(N)=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCCCn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O.C18H26BrNO2.C15H21BrN2O2/c1-15(2)19(24)18(16-4-6-17(20)7-5-16)8-10-21-9-3-12-23-13-11-22-14-23;1-13(2)18(21)17(14-3-5-15(19)6-4-14)7-10-20-16-8-11-22-12-9-16;1-10(2)15(20)13(7-8-18-9-14(17)19)11-3-5-12(16)6-4-11/h4-7,11,13-15,18,21H,3,8-10,12H2,1-2H3;3-6,13,16-17,20H,7-12H2,1-2H3;3-6,10,13,18H,7-9H2,1-2H3,(H2,17,19)/t18-;17-;13-/m111/s1
InChIKeyGJIDPWWWWWHEMX-ZVJFWPMHSA-N
MW1101.90 g/mol
LogP10.16
Rot. Bonds25

About (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide

(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide (PubChem CID 158273464) has the molecular formula C52H73Br3N6O5 and a molecular weight of 1101.90 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide
PubChem CID158273464
Molecular FormulaC52H73Br3N6O5
Molecular Weight1101.90 g/mol
Exact Mass1098.32
IUPAC Name(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide
SMILESCC(C)C(=O)[C@H](CCNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC(N)=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCCCn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O.C18H26BrNO2.C15H21BrN2O2/c1-15(2)19(24)18(16-4-6-17(20)7-5-16)8-10-21-9-3-12-23-13-11-22-14-23;1-13(2)18(21)17(14-3-5-15(19)6-4-14)7-10-20-16-8-11-22-12-9-16;1-10(2)15(20)13(7-8-18-9-14(17)19)11-3-5-12(16)6-4-11/h4-7,11,13-15,18,21H,3,8-10,12H2,1-2H3;3-6,13,16-17,20H,7-12H2,1-2H3;3-6,10,13,18H,7-9H2,1-2H3,(H2,17,19)/t18-;17-;13-/m111/s1
InChIKeyGJIDPWWWWWHEMX-ZVJFWPMHSA-N
XLogP10.16
TPSA157.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.90
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide with MolForge

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Related Compounds

(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one
CID 165046841
N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 43608608
(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one
CID 59670956
(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one
CID 159147843
(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
CID 24788970
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
N-[[5-bromo-2-(2-imidazol-1-ylethoxy)phenyl]methyl]cyclopropanamine
CID 60883681
2-(2-imidazol-1-ylethylamino)-N-(3-methylbutan-2-yl)acetamide
CID 60695215
2-amino-N-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669271
N-(3-imidazol-1-ylpropyl)-2-(oxolan-3-yl)acetamide
CID 119068889
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide?
The IUPAC name of (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide (CID 158273464) is (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide?
The canonical SMILES for (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide is CC(C)C(=O)[C@H](CCNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC(N)=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCCCn1ccnc1)c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide?
The InChIKey is GJIDPWWWWWHEMX-ZVJFWPMHSA-N. The full InChI is InChI=1S/C19H26BrN3O.C18H26BrNO2.C15H21BrN2O2/c1-15(2)19(24)18(16-4-6-17(20)7-5-16)8-10-21-9-3-12-23-13-11-22-14-23;1-13(2)18(21)17(14-3-5-15(19)6-4-14)7-10-20-16-8-11-22-12-9-16;1-10(2)15(20)13(7-8-18-9-14(17)19)11-3-5-12(16)6-4-11/h4-7,11,13-15,18,21H,3,8-10,12H2,1-2H3;3-6,13,16-17,20H,7-12H2,1-2H3;3-6,10,13,18H,7-9H2,1-2H3,(H2,17,19)/t18-;17-;13-/m111/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide?
(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide has a molecular weight of 1101.90 g/mol, XLogP of 10.16, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide is sourced from PubChem (CID 158273464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).