4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate

C24H43ClN2O3S — CID 158806782

IUPAC4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate
SMILESCO.Clc1ccccc1.NCC1CCC(C(=O)NCCCSC2CCCCC2)CC1.O
InChIInChI=1S/C17H32N2OS.C6H5Cl.CH4O.H2O/c18-13-14-7-9-15(10-8-14)17(20)19-11-4-12-21-16-5-2-1-3-6-16;7-6-4-2-1-3-5-6;1-2;/h14-16H,1-13,18H2,(H,19,20);1-5H;2H,1H3;1H2
InChIKeyMVJISBCNJPXFOR-UHFFFAOYSA-N
MW475.14 g/mol
LogP4.45
Rot. Bonds7

About 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate

4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate (PubChem CID 158806782) has the molecular formula C24H43ClN2O3S and a molecular weight of 475.14 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate
PubChem CID158806782
Molecular FormulaC24H43ClN2O3S
Molecular Weight475.14 g/mol
Exact Mass474.27
IUPAC Name4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate
SMILESCO.Clc1ccccc1.NCC1CCC(C(=O)NCCCSC2CCCCC2)CC1.O
InChIInChI=1S/C17H32N2OS.C6H5Cl.CH4O.H2O/c18-13-14-7-9-15(10-8-14)17(20)19-11-4-12-21-16-5-2-1-3-6-16;7-6-4-2-1-3-5-6;1-2;/h14-16H,1-13,18H2,(H,19,20);1-5H;2H,1H3;1H2
InChIKeyMVJISBCNJPXFOR-UHFFFAOYSA-N
XLogP4.45
TPSA106.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.14
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
CID 90126063
N-(3-cyclohexylsulfanylpropyl)-1-methylpiperidine-4-carboxamide
CID 99970726
N-(2-cyclopentylsulfanylethyl)cyclopropanecarboxamide
CID 94101555
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
CID 45015794
4-(aminomethyl)-N-(3-phenylbutyl)cyclohexane-1-carboxamide
CID 79519273
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxamide
CID 38156424
4-(aminomethyl)-N-(3-aminopropyl)cyclohexane-1-carboxamide
CID 79527493
N-(3-cyclohexylsulfanylpropyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 72902609
4-(aminomethyl)-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
CID 79527047
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
CID 131944629

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate?
The IUPAC name of 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate (CID 158806782) is 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate.
What is the SMILES notation for 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate?
The canonical SMILES for 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate is CO.Clc1ccccc1.NCC1CCC(C(=O)NCCCSC2CCCCC2)CC1.O.
What is the InChIKey of 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate?
The InChIKey is MVJISBCNJPXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2OS.C6H5Cl.CH4O.H2O/c18-13-14-7-9-15(10-8-14)17(20)19-11-4-12-21-16-5-2-1-3-6-16;7-6-4-2-1-3-5-6;1-2;/h14-16H,1-13,18H2,(H,19,20);1-5H;2H,1H3;1H2.
What are the key properties of 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate?
4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate has a molecular weight of 475.14 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate is sourced from PubChem (CID 158806782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).