N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C18H27BrN2O2 — CID 100730996

IUPACN-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C18H27BrN2O2/c1-5-7-17(22)21(12-15-8-6-9-16(19)10-15)14(4)18(23)20-11-13(2)3/h6,8-10,13-14H,5,7,11-12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeySDSLWUAEYPUWFH-AWEZNQCLSA-N
MW383.33 g/mol
LogP3.74
Rot. Bonds8

About N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100730996) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100730996
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C18H27BrN2O2/c1-5-7-17(22)21(12-15-8-6-9-16(19)10-15)14(4)18(23)20-11-13(2)3/h6,8-10,13-14H,5,7,11-12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeySDSLWUAEYPUWFH-AWEZNQCLSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
CID 100730978
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211522
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100645014
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100730092
2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211460
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577
N-[(3-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196173
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
(2R)-2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100729424
N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 133211513
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 100729823

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 100730996) is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is SDSLWUAEYPUWFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-5-7-17(22)21(12-15-8-6-9-16(19)10-15)14(4)18(23)20-11-13(2)3/h6,8-10,13-14H,5,7,11-12H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 383.33 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100730996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).