4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide

C19H21N3O — CID 91469012

IUPAC4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN/C(=C/C)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H21N3O/c1-2-17(18(23)12-14-6-4-3-5-7-14)22-13-15-8-10-16(11-9-15)19(20)21/h2-11,22H,12-13H2,1H3,(H3,20,21)/b17-2+
InChIKeyMPSBIDDHQJDURV-LAZPYJJCSA-N
MW307.40 g/mol
LogP2.78
Rot. Bonds7

About 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide

4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide (PubChem CID 91469012) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
PubChem CID91469012
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN/C(=C/C)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H21N3O/c1-2-17(18(23)12-14-6-4-3-5-7-14)22-13-15-8-10-16(11-9-15)19(20)21/h2-11,22H,12-13H2,1H3,(H3,20,21)/b17-2+
InChIKeyMPSBIDDHQJDURV-LAZPYJJCSA-N
XLogP2.78
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide 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

N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide
CID 70228331
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
(2R)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56670442
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide (CID 91469012) is 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN/C(=C/C)C(=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide?
The InChIKey is MPSBIDDHQJDURV-LAZPYJJCSA-N. The full InChI is InChI=1S/C19H21N3O/c1-2-17(18(23)12-14-6-4-3-5-7-14)22-13-15-8-10-16(11-9-15)19(20)21/h2-11,22H,12-13H2,1H3,(H3,20,21)/b17-2+.
What are the key properties of 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide?
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide has a molecular weight of 307.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 91469012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).