N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine

C25H29ClN2O — CID 155549706

IUPACN-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CNC3CCCCC3)c2C)cc1
InChIInChI=1S/C25H29ClN2O/c1-18-20(17-27-22-6-4-3-5-7-22)16-25(19-8-10-21(26)11-9-19)28(18)23-12-14-24(29-2)15-13-23/h8-16,22,27H,3-7,17H2,1-2H3
InChIKeyYZXGFLPTAXKYQZ-UHFFFAOYSA-N
MW408.97 g/mol
LogP6.54
Rot. Bonds6

About N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine

N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine (PubChem CID 155549706) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine
PubChem CID155549706
Molecular FormulaC25H29ClN2O
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC NameN-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CNC3CCCCC3)c2C)cc1
InChIInChI=1S/C25H29ClN2O/c1-18-20(17-27-22-6-4-3-5-7-22)16-25(19-8-10-21(26)11-9-19)28(18)23-12-14-24(29-2)15-13-23/h8-16,22,27H,3-7,17H2,1-2H3
InChIKeyYZXGFLPTAXKYQZ-UHFFFAOYSA-N
XLogP6.54
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine (CID 155549706) is N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine is COc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CNC3CCCCC3)c2C)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine?
The InChIKey is YZXGFLPTAXKYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-18-20(17-27-22-6-4-3-5-7-22)16-25(19-8-10-21(26)11-9-19)28(18)23-12-14-24(29-2)15-13-23/h8-16,22,27H,3-7,17H2,1-2H3.
What are the key properties of N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine?
N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine has a molecular weight of 408.97 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methyl]cyclohexanamine is sourced from PubChem (CID 155549706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).