1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine

C22H33ClN4O — CID 118250155

IUPAC1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine
SMILESCNC1(c2ccc(OC)cc2Cl)CCCCC1NCCCc1nc(C)c(C)[nH]1
InChIInChI=1S/C22H33ClN4O/c1-15-16(2)27-21(26-15)9-7-13-25-20-8-5-6-12-22(20,24-3)18-11-10-17(28-4)14-19(18)23/h10-11,14,20,24-25H,5-9,12-13H2,1-4H3,(H,26,27)
InChIKeyLUFZLMVRZYWDIH-UHFFFAOYSA-N
MW404.99 g/mol
LogP4.27
Rot. Bonds8

About 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine

1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine (PubChem CID 118250155) has the molecular formula C22H33ClN4O and a molecular weight of 404.99 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine
PubChem CID118250155
Molecular FormulaC22H33ClN4O
Molecular Weight404.99 g/mol
Exact Mass404.23
IUPAC Name1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine
SMILESCNC1(c2ccc(OC)cc2Cl)CCCCC1NCCCc1nc(C)c(C)[nH]1
InChIInChI=1S/C22H33ClN4O/c1-15-16(2)27-21(26-15)9-7-13-25-20-8-5-6-12-22(20,24-3)18-11-10-17(28-4)14-19(18)23/h10-11,14,20,24-25H,5-9,12-13H2,1-4H3,(H,26,27)
InChIKeyLUFZLMVRZYWDIH-UHFFFAOYSA-N
XLogP4.27
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine (CID 118250155) is 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine is CNC1(c2ccc(OC)cc2Cl)CCCCC1NCCCc1nc(C)c(C)[nH]1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine?
The InChIKey is LUFZLMVRZYWDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O/c1-15-16(2)27-21(26-15)9-7-13-25-20-8-5-6-12-22(20,24-3)18-11-10-17(28-4)14-19(18)23/h10-11,14,20,24-25H,5-9,12-13H2,1-4H3,(H,26,27).
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine?
1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine has a molecular weight of 404.99 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 118250155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).