2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

C24H39N3O — CID 55865936

IUPAC2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN2CCCN(CC3CCCCC3)CC2)cc1C
InChIInChI=1S/C24H39N3O/c1-19-10-11-23(16-20(19)2)21(3)25-24(28)18-27-13-7-12-26(14-15-27)17-22-8-5-4-6-9-22/h10-11,16,21-22H,4-9,12-15,17-18H2,1-3H3,(H,25,28)
InChIKeyQASRVBXJAOFSTJ-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 55865936) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID55865936
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN2CCCN(CC3CCCCC3)CC2)cc1C
InChIInChI=1S/C24H39N3O/c1-19-10-11-23(16-20(19)2)21(3)25-24(28)18-27-13-7-12-26(14-15-27)17-22-8-5-4-6-9-22/h10-11,16,21-22H,4-9,12-15,17-18H2,1-3H3,(H,25,28)
InChIKeyQASRVBXJAOFSTJ-UHFFFAOYSA-N
XLogP4.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 86825537
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 46445351
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30988567
ethyl 4-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932049
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688549
ethyl 1-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 51170825
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30725336
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8704609
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55353735
N-[1-[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 33105307
N-[bis(4-methoxyphenyl)methyl]-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 55986995

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide (CID 55865936) is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide is Cc1ccc(C(C)NC(=O)CN2CCCN(CC3CCCCC3)CC2)cc1C.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is QASRVBXJAOFSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O/c1-19-10-11-23(16-20(19)2)21(3)25-24(28)18-27-13-7-12-26(14-15-27)17-22-8-5-4-6-9-22/h10-11,16,21-22H,4-9,12-15,17-18H2,1-3H3,(H,25,28).
What are the key properties of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 385.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 55865936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).