3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide

C22H42N2OS — CID 123778317

IUPAC3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide
SMILESNCCCCC1CCCCC(C(=O)NCC(S)CCC2CCCCC2)C1
InChIInChI=1S/C22H42N2OS/c23-15-7-6-11-19-10-4-5-12-20(16-19)22(25)24-17-21(26)14-13-18-8-2-1-3-9-18/h18-21,26H,1-17,23H2,(H,24,25)
InChIKeyWXRSNASORGKDBI-UHFFFAOYSA-N
MW382.66 g/mol
LogP5.09
Rot. Bonds10

About 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide

3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide (PubChem CID 123778317) has the molecular formula C22H42N2OS and a molecular weight of 382.66 g/mol. Its IUPAC name is 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide
PubChem CID123778317
Molecular FormulaC22H42N2OS
Molecular Weight382.66 g/mol
Exact Mass382.30
IUPAC Name3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide
SMILESNCCCCC1CCCCC(C(=O)NCC(S)CCC2CCCCC2)C1
InChIInChI=1S/C22H42N2OS/c23-15-7-6-11-19-10-4-5-12-20(16-19)22(25)24-17-21(26)14-13-18-8-2-1-3-9-18/h18-21,26H,1-17,23H2,(H,24,25)
InChIKeyWXRSNASORGKDBI-UHFFFAOYSA-N
XLogP5.09
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-N-(cyclohexylmethyl)cyclohexane-1-carboxamide
CID 62808717
3-(3-aminopropyl)-N-tert-butylcyclohexane-1-carboxamide
CID 159180079
4-cyclohexylbutan-1-amine;hydrochloride
CID 67665513
6-cyclohexylhexan-1-amine
CID 19875455
3-(2-aminoethyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62992458
N-(3-aminopropyl)cyclohexanecarboxamide
CID 24699018
3-(2-aminoethyl)-N-[4-[methyl(propan-2-yl)amino]butyl]cyclohexane-1-carboxamide
CID 62806950
3-amino-N-(4-aminobutyl)cyclohexane-1-carboxamide
CID 63046447
N-(2-aminoethyl)-1-(4-cyclopentylbutanoyl)piperidine-3-carboxamide
CID 119482463
3-(2-aminoethyl)-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 63707789
cis-(1S,3R)-3-(3-cyclopentylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114136262
3-(2-aminoethyl)-N-pentan-3-ylcyclohexane-1-carboxamide
CID 62808704

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide?
The IUPAC name of 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide (CID 123778317) is 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide?
The canonical SMILES for 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide is NCCCCC1CCCCC(C(=O)NCC(S)CCC2CCCCC2)C1.
What is the InChIKey of 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide?
The InChIKey is WXRSNASORGKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2OS/c23-15-7-6-11-19-10-4-5-12-20(16-19)22(25)24-17-21(26)14-13-18-8-2-1-3-9-18/h18-21,26H,1-17,23H2,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide?
3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide has a molecular weight of 382.66 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-N-(4-cyclohexyl-2-sulfanylbutyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 123778317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).