4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide

C22H35N3O2 — CID 86973304

IUPAC4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCc1ccc(O)cc1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H35N3O2/c26-21-11-9-19(10-12-21)8-4-13-23-22(27)25-15-5-14-24(16-17-25)18-20-6-2-1-3-7-20/h9-12,20,26H,1-8,13-18H2,(H,23,27)
InChIKeyCAJIWZNSDSLLIO-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.62
Rot. Bonds6

About 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 86973304) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID86973304
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCc1ccc(O)cc1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H35N3O2/c26-21-11-9-19(10-12-21)8-4-13-23-22(27)25-15-5-14-24(16-17-25)18-20-6-2-1-3-7-20/h9-12,20,26H,1-8,13-18H2,(H,23,27)
InChIKeyCAJIWZNSDSLLIO-UHFFFAOYSA-N
XLogP3.62
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-(4-hydroxyphenyl)propyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 154736862
4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 55913020
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(cyclohexylmethyl)piperazine-1-carboxamide
CID 86881037
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
3-cyclohexyl-1-[4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 134708657
4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
CID 55473586
4-(cyclohexylmethyl)-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide
CID 128696754
N-(3-cyclohexyloxypropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 55473682
4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
CID 55807400
4-[(2R)-2-cyclopropyl-2-hydroxyethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 97039182
(3R)-3-N-[3-(4-hydroxyphenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 99939916

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide (CID 86973304) is 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide is O=C(NCCCc1ccc(O)cc1)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CAJIWZNSDSLLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c26-21-11-9-19(10-12-21)8-4-13-23-22(27)25-15-5-14-24(16-17-25)18-20-6-2-1-3-7-20/h9-12,20,26H,1-8,13-18H2,(H,23,27).
What are the key properties of 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86973304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).