[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium

C15H16N3O3+ — CID 143271263

IUPAC[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium
SMILESNc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1[NH3+]
InChIInChI=1S/C15H15N3O3/c16-12-6-5-11(7-13(12)17)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h1-7H,8,16-17H2,(H,18,19)(H,20,21)/p+1
InChIKeyVMAJVROFJVNFGR-UHFFFAOYSA-O
MW286.31 g/mol
LogP0.77
Rot. Bonds4

About [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium

[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium (PubChem CID 143271263) has the molecular formula C15H16N3O3+ and a molecular weight of 286.31 g/mol. Its IUPAC name is [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium.

Molecular Properties

Compound Name[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium
PubChem CID143271263
Molecular FormulaC15H16N3O3+
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium
SMILESNc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1[NH3+]
InChIInChI=1S/C15H15N3O3/c16-12-6-5-11(7-13(12)17)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h1-7H,8,16-17H2,(H,18,19)(H,20,21)/p+1
InChIKeyVMAJVROFJVNFGR-UHFFFAOYSA-O
XLogP0.77
TPSA120.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzamidomethyl)benzoic acid
CID 10879683
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 43436899
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
4-amino-N-[(4-chlorophenyl)methyl]-3-fluorobenzamide
CID 55102826
4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid
CID 110484927
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-amino-N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropan-2-yl)benzamide;ethane
CID 171537977
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium?
The IUPAC name of [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium (CID 143271263) is [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium.
What is the SMILES notation for [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium?
The canonical SMILES for [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium is Nc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1[NH3+].
What is the InChIKey of [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium?
The InChIKey is VMAJVROFJVNFGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O3/c16-12-6-5-11(7-13(12)17)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h1-7H,8,16-17H2,(H,18,19)(H,20,21)/p+1.
What are the key properties of [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium?
[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium has a molecular weight of 286.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium is sourced from PubChem (CID 143271263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).