N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide

C24H24N5O2+ — CID 57404341

IUPACN-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide
SMILESNCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1
InChIKeyDMRCMJXUFJLJKH-UHFFFAOYSA-O
MW414.49 g/mol
LogP2.68
Rot. Bonds7

About N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide

N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 57404341) has the molecular formula C24H24N5O2+ and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide
PubChem CID57404341
Molecular FormulaC24H24N5O2+
Molecular Weight414.49 g/mol
Exact Mass414.19
IUPAC NameN-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide
SMILESNCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1
InChIKeyDMRCMJXUFJLJKH-UHFFFAOYSA-O
XLogP2.68
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide (CID 57404341) is N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide is NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc2nccn2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is DMRCMJXUFJLJKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1.
What are the key properties of N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide?
N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-1-[(1-benzylimidazol-2-yl)methyl]-3-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 57404341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).