4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide

C22H35N3O2 — CID 55473586

IUPAC4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCOC1CCCCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H35N3O2/c26-22(23-13-7-18-27-21-11-5-2-6-12-21)25-15-8-14-24(16-17-25)19-20-9-3-1-4-10-20/h1,3-4,9-10,21H,2,5-8,11-19H2,(H,23,26)
InChIKeyMELLNSCXMHNINO-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.64
Rot. Bonds7

About 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide

4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide (PubChem CID 55473586) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
PubChem CID55473586
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCOC1CCCCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H35N3O2/c26-22(23-13-7-18-27-21-11-5-2-6-12-21)25-15-8-14-24(16-17-25)19-20-9-3-1-4-10-20/h1,3-4,9-10,21H,2,5-8,11-19H2,(H,23,26)
InChIKeyMELLNSCXMHNINO-UHFFFAOYSA-N
XLogP3.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclohexyloxypropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 55473682
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
CID 55931486
2-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-phenylacetamide;dihydrochloride
CID 119897800
4-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]pentanamide;dihydrochloride
CID 120565898
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 55794163
3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride
CID 120613441
3-N-(3-cyclohexyloxypropyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 51239700
2-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-phenylpropanamide;dihydrochloride
CID 120597388

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide (CID 55473586) is 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide is O=C(NCCCOC1CCCCC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MELLNSCXMHNINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c26-22(23-13-7-18-27-21-11-5-2-6-12-21)25-15-8-14-24(16-17-25)19-20-9-3-1-4-10-20/h1,3-4,9-10,21H,2,5-8,11-19H2,(H,23,26).
What are the key properties of 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide?
4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55473586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).