2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide

C22H34N4O2 — CID 55511454

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NC1CCCCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H34N4O2/c1-18(21(27)24-22(28)23-20-11-6-3-7-12-20)26-14-8-13-25(15-16-26)17-19-9-4-2-5-10-19/h2,4-5,9-10,18,20H,3,6-8,11-17H2,1H3,(H2,23,24,27,28)
InChIKeyNYZQIYMFRKXERC-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.74
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 55511454) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide
PubChem CID55511454
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NC1CCCCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H34N4O2/c1-18(21(27)24-22(28)23-20-11-6-3-7-12-20)26-14-8-13-25(15-16-26)17-19-9-4-2-5-10-19/h2,4-5,9-10,18,20H,3,6-8,11-17H2,1H3,(H2,23,24,27,28)
InChIKeyNYZQIYMFRKXERC-UHFFFAOYSA-N
XLogP2.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclohexylpropanamide
CID 51613241
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclopentylpropanamide
CID 2410459
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9257137
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
(2S)-2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(cyclopentylcarbamoyl)propanamide
CID 31694438
(2S)-N-(cyclopentylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250310
N-(cyclohexylcarbamoyl)-2-(4-phenylpiperidin-1-yl)propanamide
CID 55544187
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-cyclopentylpropanamide
CID 9389740
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 8704500
N-benzyl-1-[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 46631267
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 8743246
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide (CID 55511454) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide is CC(C(=O)NC(=O)NC1CCCCC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is NYZQIYMFRKXERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-18(21(27)24-22(28)23-20-11-6-3-7-12-20)26-14-8-13-25(15-16-26)17-19-9-4-2-5-10-19/h2,4-5,9-10,18,20H,3,6-8,11-17H2,1H3,(H2,23,24,27,28).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 386.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 55511454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).