2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C24H27ClN4O2 — CID 55721102

IUPAC2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H27ClN4O2/c1-17(2)22(27-23(30)20-6-3-4-7-21(20)25)24(31)29-13-5-12-28(14-15-29)19-10-8-18(16-26)9-11-19/h3-4,6-11,17,22H,5,12-15H2,1-2H3,(H,27,30)
InChIKeyVFDNICZVXZNJBE-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55721102) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55721102
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H27ClN4O2/c1-17(2)22(27-23(30)20-6-3-4-7-21(20)25)24(31)29-13-5-12-28(14-15-29)19-10-8-18(16-26)9-11-19/h3-4,6-11,17,22H,5,12-15H2,1-2H3,(H,27,30)
InChIKeyVFDNICZVXZNJBE-UHFFFAOYSA-N
XLogP3.70
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 55720710
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
2-chloro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 9254602
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55721102) is 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VFDNICZVXZNJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-17(2)22(27-23(30)20-6-3-4-7-21(20)25)24(31)29-13-5-12-28(14-15-29)19-10-8-18(16-26)9-11-19/h3-4,6-11,17,22H,5,12-15H2,1-2H3,(H,27,30).
What are the key properties of 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 438.96 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55721102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).