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

C24H37N3O2 — CID 55979631

IUPACN-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H37N3O2/c1-19(2)22(25-23(28)21-12-7-4-8-13-21)24(29)27-15-9-14-26(16-17-27)18-20-10-5-3-6-11-20/h4,7-8,12-13,19-20,22H,3,5-6,9-11,14-18H2,1-2H3,(H,25,28)
InChIKeyAVVZQWIDJIHIBH-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.56
Rot. Bonds6

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

N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55979631) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55979631
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC NameN-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H37N3O2/c1-19(2)22(25-23(28)21-12-7-4-8-13-21)24(29)27-15-9-14-26(16-17-27)18-20-10-5-3-6-11-20/h4,7-8,12-13,19-20,22H,3,5-6,9-11,14-18H2,1-2H3,(H,25,28)
InChIKeyAVVZQWIDJIHIBH-UHFFFAOYSA-N
XLogP3.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119859689
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942986
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
2-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119843113
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55979631) is N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is AVVZQWIDJIHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-19(2)22(25-23(28)21-12-7-4-8-13-21)24(29)27-15-9-14-26(16-17-27)18-20-10-5-3-6-11-20/h4,7-8,12-13,19-20,22H,3,5-6,9-11,14-18H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 399.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55979631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).