4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide

C17H17N3O2 — CID 174925024

IUPAC4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide
SMILESNCc1ccccc1C=CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H17N3O2/c18-11-14-4-2-1-3-12(14)7-10-16(21)20-15-8-5-13(6-9-15)17(19)22/h1-10H,11,18H2,(H2,19,22)(H,20,21)
InChIKeyGDDYEYHRWHLUOE-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.90
Rot. Bonds5

About 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide

4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide (PubChem CID 174925024) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide
PubChem CID174925024
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide
SMILESNCc1ccccc1C=CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H17N3O2/c18-11-14-4-2-1-3-12(14)7-10-16(21)20-15-8-5-13(6-9-15)17(19)22/h1-10H,11,18H2,(H2,19,22)(H,20,21)
InChIKeyGDDYEYHRWHLUOE-UHFFFAOYSA-N
XLogP1.90
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 175323224
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
N-[2-[2-(aminomethyl)phenyl]ethenyl]benzamide
CID 174871925
4-[3-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 9441769

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide?
The IUPAC name of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide (CID 174925024) is 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide.
What is the SMILES notation for 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide?
The canonical SMILES for 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide is NCc1ccccc1C=CC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide?
The InChIKey is GDDYEYHRWHLUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-11-14-4-2-1-3-12(14)7-10-16(21)20-15-8-5-13(6-9-15)17(19)22/h1-10H,11,18H2,(H2,19,22)(H,20,21).
What are the key properties of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide?
4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide has a molecular weight of 295.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide is sourced from PubChem (CID 174925024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).