2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide

C28H29N5O2 — CID 55850964

IUPAC2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C28H29N5O2/c1-21-6-4-7-23(18-21)30-28(35)25-8-2-3-9-26(25)31-27(34)20-32-14-5-15-33(17-16-32)24-12-10-22(19-29)11-13-24/h2-4,6-13,18H,5,14-17,20H2,1H3,(H,30,35)(H,31,34)
InChIKeySBMVEVOBNXLVPA-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.27
Rot. Bonds6

About 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide

2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide (PubChem CID 55850964) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
PubChem CID55850964
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C28H29N5O2/c1-21-6-4-7-23(18-21)30-28(35)25-8-2-3-9-26(25)31-27(34)20-32-14-5-15-33(17-16-32)24-12-10-22(19-29)11-13-24/h2-4,6-13,18H,5,14-17,20H2,1H3,(H,30,35)(H,31,34)
InChIKeySBMVEVOBNXLVPA-UHFFFAOYSA-N
XLogP4.27
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 34735668
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 55850457
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 6466210
N-cyclopentyl-2-[[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 34734655
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 8874197
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
N'-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]-3-nitrobenzohydrazide
CID 55849681
2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 9201030
2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 55495817

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide?
The IUPAC name of 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide (CID 55850964) is 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide?
The canonical SMILES for 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide?
The InChIKey is SBMVEVOBNXLVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-21-6-4-7-23(18-21)30-28(35)25-8-2-3-9-26(25)31-27(34)20-32-14-5-15-33(17-16-32)24-12-10-22(19-29)11-13-24/h2-4,6-13,18H,5,14-17,20H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide?
2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 55850964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).