N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine

C36H43N5O — CID 18437735

IUPACN-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc2[nH]ncc2c1)CC1CCCCC1
InChIInChI=1S/C36H43N5O/c1-3-4-21-41-34(35(29-16-18-32(42-2)19-17-29)38-36(41)30-13-9-6-10-14-30)26-40(24-27-11-7-5-8-12-27)25-28-15-20-33-31(22-28)23-37-39-33/h6,9-10,13-20,22-23,27H,3-5,7-8,11-12,21,24-26H2,1-2H3,(H,37,39)
InChIKeyKIVGIQJSZCQZBA-UHFFFAOYSA-N
MW561.77 g/mol
LogP8.48
Rot. Bonds12

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

N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine (PubChem CID 18437735) has the molecular formula C36H43N5O and a molecular weight of 561.77 g/mol. Its IUPAC name is N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine
PubChem CID18437735
Molecular FormulaC36H43N5O
Molecular Weight561.77 g/mol
Exact Mass561.35
IUPAC NameN-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc2[nH]ncc2c1)CC1CCCCC1
InChIInChI=1S/C36H43N5O/c1-3-4-21-41-34(35(29-16-18-32(42-2)19-17-29)38-36(41)30-13-9-6-10-14-30)26-40(24-27-11-7-5-8-12-27)25-28-15-20-33-31(22-28)23-37-39-33/h6,9-10,13-20,22-23,27H,3-5,7-8,11-12,21,24-26H2,1-2H3,(H,37,39)
InChIKeyKIVGIQJSZCQZBA-UHFFFAOYSA-N
XLogP8.48
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 58.48
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-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine?
The IUPAC name of N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine (CID 18437735) is N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine.
What is the SMILES notation for N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine?
The canonical SMILES for N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc2[nH]ncc2c1)CC1CCCCC1.
What is the InChIKey of N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine?
The InChIKey is KIVGIQJSZCQZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O/c1-3-4-21-41-34(35(29-16-18-32(42-2)19-17-29)38-36(41)30-13-9-6-10-14-30)26-40(24-27-11-7-5-8-12-27)25-28-15-20-33-31(22-28)23-37-39-33/h6,9-10,13-20,22-23,27H,3-5,7-8,11-12,21,24-26H2,1-2H3,(H,37,39).
What are the key properties of N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine?
N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine has a molecular weight of 561.77 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-cyclohexyl-N-(1H-indazol-5-ylmethyl)methanamine is sourced from PubChem (CID 18437735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).