2-[(benzhydrylamino)methyl]prop-2-enoic acid

C17H17NO2 — CID 103237178

IUPAC2-[(benzhydrylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO2/c1-13(17(19)20)12-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,1,12H2,(H,19,20)
InChIKeyVXULFMGWUQYDBA-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.01
Rot. Bonds6

About 2-[(benzhydrylamino)methyl]prop-2-enoic acid

2-[(benzhydrylamino)methyl]prop-2-enoic acid (PubChem CID 103237178) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(benzhydrylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(benzhydrylamino)methyl]prop-2-enoic acid
PubChem CID103237178
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-[(benzhydrylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO2/c1-13(17(19)20)12-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,1,12H2,(H,19,20)
InChIKeyVXULFMGWUQYDBA-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(benzhydrylamino)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(benzhydrylamino)acetyl]amino]acetamide
CID 8596592
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
CID 103260158
2-(benzhydrylamino)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112799826
N-[(4-fluorophenyl)-phenylmethyl]-2-methylprop-2-en-1-amine
CID 115588694
2-(benzhydrylamino)-N-[(4-chlorophenyl)methyl]acetamide
CID 8545779
2-(benzhydrylamino)-N-(4-hydroxyphenyl)acetamide
CID 34683511
2-(benzhydrylamino)-N-(dicyclopropylmethyl)acetamide
CID 29458643
2-[[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]acetamide
CID 8641426
N-(4-methylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392626
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
CID 103257806
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
2-methylidene-6,6-diphenylhexanoic acid
CID 69118432

Frequently Asked Questions

What is the IUPAC name of 2-[(benzhydrylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(benzhydrylamino)methyl]prop-2-enoic acid (CID 103237178) is 2-[(benzhydrylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(benzhydrylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(benzhydrylamino)methyl]prop-2-enoic acid is C=C(CNC(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(benzhydrylamino)methyl]prop-2-enoic acid?
The InChIKey is VXULFMGWUQYDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-13(17(19)20)12-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,1,12H2,(H,19,20).
What are the key properties of 2-[(benzhydrylamino)methyl]prop-2-enoic acid?
2-[(benzhydrylamino)methyl]prop-2-enoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzhydrylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103237178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).