[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium

C31H35N4O3+ — CID 144785567

IUPAC[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium
SMILESCOc1cccc(CN2CCC([NH+](C)C(=O)n3cnc(-c4ccc(OCc5ccccc5)cc4)c3)CC2)c1
InChIInChI=1S/C31H34N4O3/c1-33(27-15-17-34(18-16-27)20-25-9-6-10-29(19-25)37-2)31(36)35-21-30(32-23-35)26-11-13-28(14-12-26)38-22-24-7-4-3-5-8-24/h3-14,19,21,23,27H,15-18,20,22H2,1-2H3/p+1
InChIKeyJXZGRSXUYVVIAT-UHFFFAOYSA-O
MW511.65 g/mol
LogP4.29
Rot. Bonds8

About [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium

[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium (PubChem CID 144785567) has the molecular formula C31H35N4O3+ and a molecular weight of 511.65 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium
PubChem CID144785567
Molecular FormulaC31H35N4O3+
Molecular Weight511.65 g/mol
Exact Mass511.27
IUPAC Name[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium
SMILESCOc1cccc(CN2CCC([NH+](C)C(=O)n3cnc(-c4ccc(OCc5ccccc5)cc4)c3)CC2)c1
InChIInChI=1S/C31H34N4O3/c1-33(27-15-17-34(18-16-27)20-25-9-6-10-29(19-25)37-2)31(36)35-21-30(32-23-35)26-11-13-28(14-12-26)38-22-24-7-4-3-5-8-24/h3-14,19,21,23,27H,15-18,20,22H2,1-2H3/p+1
InChIKeyJXZGRSXUYVVIAT-UHFFFAOYSA-O
XLogP4.29
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium (CID 144785567) is [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium is COc1cccc(CN2CCC([NH+](C)C(=O)n3cnc(-c4ccc(OCc5ccccc5)cc4)c3)CC2)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium?
The InChIKey is JXZGRSXUYVVIAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N4O3/c1-33(27-15-17-34(18-16-27)20-25-9-6-10-29(19-25)37-2)31(36)35-21-30(32-23-35)26-11-13-28(14-12-26)38-22-24-7-4-3-5-8-24/h3-14,19,21,23,27H,15-18,20,22H2,1-2H3/p+1.
What are the key properties of [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium?
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium has a molecular weight of 511.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-methyl-[4-(4-phenylmethoxyphenyl)imidazole-1-carbonyl]azanium is sourced from PubChem (CID 144785567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).