N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine

C31H34ClN5O — CID 18437739

IUPACN-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2C)nc(Cl)c1CN(Cc1ccc(OC)cc1)Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C31H34ClN5O/c1-4-5-16-37-29(30(32)34-31(37)27-9-7-6-8-22(27)2)21-36(19-23-10-13-26(38-3)14-11-23)20-24-12-15-28-25(17-24)18-33-35-28/h6-15,17-18H,4-5,16,19-21H2,1-3H3,(H,33,35)
InChIKeyRCMCLBKAIMMONI-UHFFFAOYSA-N
MW528.10 g/mol
LogP7.40
Rot. Bonds11

About N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine

N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine (PubChem CID 18437739) has the molecular formula C31H34ClN5O and a molecular weight of 528.10 g/mol. Its IUPAC name is N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine
PubChem CID18437739
Molecular FormulaC31H34ClN5O
Molecular Weight528.10 g/mol
Exact Mass527.25
IUPAC NameN-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine
SMILESCCCCn1c(-c2ccccc2C)nc(Cl)c1CN(Cc1ccc(OC)cc1)Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C31H34ClN5O/c1-4-5-16-37-29(30(32)34-31(37)27-9-7-6-8-22(27)2)21-36(19-23-10-13-26(38-3)14-11-23)20-24-12-15-28-25(17-24)18-33-35-28/h6-15,17-18H,4-5,16,19-21H2,1-3H3,(H,33,35)
InChIKeyRCMCLBKAIMMONI-UHFFFAOYSA-N
XLogP7.40
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.10
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine (CID 18437739) is N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine is CCCCn1c(-c2ccccc2C)nc(Cl)c1CN(Cc1ccc(OC)cc1)Cc1ccc2[nH]ncc2c1.
What is the InChIKey of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine?
The InChIKey is RCMCLBKAIMMONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O/c1-4-5-16-37-29(30(32)34-31(37)27-9-7-6-8-22(27)2)21-36(19-23-10-13-26(38-3)14-11-23)20-24-12-15-28-25(17-24)18-33-35-28/h6-15,17-18H,4-5,16,19-21H2,1-3H3,(H,33,35).
What are the key properties of N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine?
N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine has a molecular weight of 528.10 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-chloro-2-(2-methylphenyl)imidazol-4-yl]methyl]-N-(1H-indazol-5-ylmethyl)-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 18437739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).