2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C28H30N4O4 — CID 22336157

IUPAC2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(CNc2ccc(/C(N)=N\O)cc2)c1
InChIInChI=1S/C28H30N4O4/c1-4-18-5-11-23(21(13-18)16-30-22-9-6-19(7-10-22)26(29)32-36)24-12-8-20(14-25(24)28(34)35)27(33)31-15-17(2)3/h4-14,17,30,36H,1,15-16H2,2-3H3,(H2,29,32)(H,31,33)(H,34,35)
InChIKeySPNJDFVIDLWFEE-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.79
Rot. Bonds10

About 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336157) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336157
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(CNc2ccc(/C(N)=N\O)cc2)c1
InChIInChI=1S/C28H30N4O4/c1-4-18-5-11-23(21(13-18)16-30-22-9-6-19(7-10-22)26(29)32-36)24-12-8-20(14-25(24)28(34)35)27(33)31-15-17(2)3/h4-14,17,30,36H,1,15-16H2,2-3H3,(H2,29,32)(H,31,33)(H,34,35)
InChIKeySPNJDFVIDLWFEE-UHFFFAOYSA-N
XLogP4.79
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 10282579
ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879907
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid
CID 173269677
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
CID 22626081
4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide
CID 11487905
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336130
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907478
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336157) is 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(CNc2ccc(/C(N)=N\O)cc2)c1.
What is the InChIKey of 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is SPNJDFVIDLWFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-4-18-5-11-23(21(13-18)16-30-22-9-6-19(7-10-22)26(29)32-36)24-12-8-20(14-25(24)28(34)35)27(33)31-15-17(2)3/h4-14,17,30,36H,1,15-16H2,2-3H3,(H2,29,32)(H,31,33)(H,34,35).
What are the key properties of 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.79, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).