4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide

C17H18N4O — CID 153102323

IUPAC4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)Cc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C17H18N4O/c18-16(19)13-5-1-11(2-6-13)9-15(22)10-12-3-7-14(8-4-12)17(20)21/h1-8H,9-10H2,(H3,18,19)(H3,20,21)
InChIKeyVRHPWTAETOJFDC-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.61
Rot. Bonds6

About 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide

4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide (PubChem CID 153102323) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
PubChem CID153102323
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)Cc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C17H18N4O/c18-16(19)13-5-1-11(2-6-13)9-15(22)10-12-3-7-14(8-4-12)17(20)21/h1-8H,9-10H2,(H3,18,19)(H3,20,21)
InChIKeyVRHPWTAETOJFDC-UHFFFAOYSA-N
XLogP1.61
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-prop-2-enylbenzenecarboximidamide
CID 67813760
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
2-[4-(2-amino-2-iminoethyl)phenyl]ethanimidamide
CID 3685928
N-[(3-bromophenyl)methyl]-5-(4-carbamimidoylphenyl)-4-oxopentanamide
CID 58029326
1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
CID 91049335
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107750263
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide?
The IUPAC name of 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide (CID 153102323) is 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CC(=O)Cc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide?
The InChIKey is VRHPWTAETOJFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c18-16(19)13-5-1-11(2-6-13)9-15(22)10-12-3-7-14(8-4-12)17(20)21/h1-8H,9-10H2,(H3,18,19)(H3,20,21).
What are the key properties of 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide?
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide has a molecular weight of 294.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 153102323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).