4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide

C28H32N4O2 — CID 11487905

IUPAC4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C28H32N4O2/c1-5-19-14-23(17-31-24-12-10-21(11-13-24)27(29)30)25(15-26(19)34-4)20-6-8-22(9-7-20)28(33)32-16-18(2)3/h5-15,18,31H,1,16-17H2,2-4H3,(H3,29,30)(H,32,33)
InChIKeyOUOIOHYRLVGZRD-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.29
Rot. Bonds10

About 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide

4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide (PubChem CID 11487905) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide
PubChem CID11487905
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C28H32N4O2/c1-5-19-14-23(17-31-24-12-10-21(11-13-24)27(29)30)25(15-26(19)34-4)20-6-8-22(9-7-20)28(33)32-16-18(2)3/h5-15,18,31H,1,16-17H2,2-4H3,(H3,29,30)(H,32,33)
InChIKeyOUOIOHYRLVGZRD-UHFFFAOYSA-N
XLogP5.29
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336130
4-[[5-ethenyl-2-(4-formyl-3-methylphenyl)-4-methoxyphenyl]methylamino]benzenecarboximidamide
CID 143445901
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
3-ethenyl-4-methoxy-N-(2-methylpropyl)benzamide
CID 176508222
ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
CID 22626081
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336157
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide (CID 11487905) is 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide is [H]/N=C(\N)c1ccc(NCc2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC(C)C)cc2)cc1.
What is the InChIKey of 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide?
The InChIKey is OUOIOHYRLVGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-19-14-23(17-31-24-12-10-21(11-13-24)27(29)30)25(15-26(19)34-4)20-6-8-22(9-7-20)28(33)32-16-18(2)3/h5-15,18,31H,1,16-17H2,2-4H3,(H3,29,30)(H,32,33).
What are the key properties of 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide?
4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide has a molecular weight of 456.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 11487905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).