2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide

C33H45N5O2 — CID 10143734

IUPAC2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
SMILESCCCN1C(=O)C(CC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C33H45N5O2/c1-4-20-38-30-13-9-8-12-28(30)32(24-10-6-5-7-11-24)35-29(33(38)40)23-31(39)34-25-14-16-27(17-15-25)37-21-18-26(19-22-37)36(2)3/h8-9,12-17,24,26,29H,4-7,10-11,18-23H2,1-3H3,(H,34,39)
InChIKeyGWNGFCGOACVMKU-UHFFFAOYSA-N
MW543.76 g/mol
LogP5.74
Rot. Bonds8

About 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide

2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide (PubChem CID 10143734) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
PubChem CID10143734
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
SMILESCCCN1C(=O)C(CC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C33H45N5O2/c1-4-20-38-30-13-9-8-12-28(30)32(24-10-6-5-7-11-24)35-29(33(38)40)23-31(39)34-25-14-16-27(17-15-25)37-21-18-26(19-22-37)36(2)3/h8-9,12-17,24,26,29H,4-7,10-11,18-23H2,1-3H3,(H,34,39)
InChIKeyGWNGFCGOACVMKU-UHFFFAOYSA-N
XLogP5.74
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 45111379
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
CID 10188438
1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 19930399
3-(dimethylamino)-N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]propanamide
CID 143632733
1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 15840122
N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide
CID 143348335
3-(5-cyclohexyl-2-oxo-1-prop-2-enyl-3H-1,4-benzodiazepin-3-yl)-1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-1-prop-2-enylurea
CID 10304569
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
2-(3-oxo-1H-2-benzofuran-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 42891278
2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 175873138
2-(1-methylpiperidin-2-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110862093

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide (CID 10143734) is 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide is CCCN1C(=O)C(CC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?
The InChIKey is GWNGFCGOACVMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-4-20-38-30-13-9-8-12-28(30)32(24-10-6-5-7-11-24)35-29(33(38)40)23-31(39)34-25-14-16-27(17-15-25)37-21-18-26(19-22-37)36(2)3/h8-9,12-17,24,26,29H,4-7,10-11,18-23H2,1-3H3,(H,34,39).
What are the key properties of 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?
2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide has a molecular weight of 543.76 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 10143734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).