4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide

C22H35N3O2 — CID 55913020

IUPAC4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H35N3O2/c1-27-21-10-8-19(9-11-21)12-13-23-22(26)25-15-5-14-24(16-17-25)18-20-6-3-2-4-7-20/h8-11,20H,2-7,12-18H2,1H3,(H,23,26)
InChIKeyRIDDAEMINIZJAJ-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.54
Rot. Bonds6

About 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 55913020) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID55913020
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H35N3O2/c1-27-21-10-8-19(9-11-21)12-13-23-22(26)25-15-5-14-24(16-17-25)18-20-6-3-2-4-7-20/h8-11,20H,2-7,12-18H2,1H3,(H,23,26)
InChIKeyRIDDAEMINIZJAJ-UHFFFAOYSA-N
XLogP3.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide
CID 86973304
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
4-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103421
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
N-[4-(4-methoxyphenyl)butyl]pyrrolidine-1-carboxamide
CID 75377861
(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
CID 99903053
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90495552
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
(9aR)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98742869
(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95127897
N-butyl-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103863
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 55913020) is 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide is COc1ccc(CCNC(=O)N2CCCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is RIDDAEMINIZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-27-21-10-8-19(9-11-21)12-13-23-22(26)25-15-5-14-24(16-17-25)18-20-6-3-2-4-7-20/h8-11,20H,2-7,12-18H2,1H3,(H,23,26).
What are the key properties of 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55913020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).