3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide

C16H15N3O2 — CID 33097751

IUPAC3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C16H15N3O2/c17-16(21)14-5-1-3-13(9-14)11-19-15(20)7-6-12-4-2-8-18-10-12/h1-10H,11H2,(H2,17,21)(H,19,20)/b7-6+
InChIKeyRDKZRLONCBMTRX-VOTSOKGWSA-N
MW281.31 g/mol
LogP1.51
Rot. Bonds5

About 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide

3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide (PubChem CID 33097751) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
PubChem CID33097751
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C16H15N3O2/c17-16(21)14-5-1-3-13(9-14)11-19-15(20)7-6-12-4-2-8-18-10-12/h1-10H,11H2,(H2,17,21)(H,19,20)/b7-6+
InChIKeyRDKZRLONCBMTRX-VOTSOKGWSA-N
XLogP1.51
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
(E)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51078197
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
(E)-N-[(4-amino-3-ethynyl-5-fluorophenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 143617567
(E)-N-[(6-methylpyrimidin-4-yl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 122263482
3-[(carbamoylamino)methyl]benzamide
CID 166184789

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide (CID 33097751) is 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)/C=C/c2cccnc2)c1.
What is the InChIKey of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide?
The InChIKey is RDKZRLONCBMTRX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-16(21)14-5-1-3-13(9-14)11-19-15(20)7-6-12-4-2-8-18-10-12/h1-10H,11H2,(H2,17,21)(H,19,20)/b7-6+.
What are the key properties of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide?
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide has a molecular weight of 281.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 33097751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).