2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride

C26H28ClN3O4 — CID 11386111

IUPAC2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
SMILESCC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(CN)cc2)c(C(=O)O)c1.Cl
InChIInChI=1S/C26H27N3O4.ClH/c1-16(2)15-28-24(30)18-9-12-21(23(13-18)26(32)33)20-5-3-4-6-22(20)25(31)29-19-10-7-17(14-27)8-11-19;/h3-13,16H,14-15,27H2,1-2H3,(H,28,30)(H,29,31)(H,32,33);1H
InChIKeyDJNGKYIRFHPOLA-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.57
Rot. Bonds8

About 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride

2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride (PubChem CID 11386111) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
PubChem CID11386111
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
SMILESCC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(CN)cc2)c(C(=O)O)c1.Cl
InChIInChI=1S/C26H27N3O4.ClH/c1-16(2)15-28-24(30)18-9-12-21(23(13-18)26(32)33)20-5-3-4-6-22(20)25(31)29-19-10-7-17(14-27)8-11-19;/h3-13,16H,14-15,27H2,1-2H3,(H,28,30)(H,29,31)(H,32,33);1H
InChIKeyDJNGKYIRFHPOLA-UHFFFAOYSA-N
XLogP4.57
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
1-N-[4-(aminomethyl)phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 67175982
2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336134
N-[4-(2-methylpropylcarbamoyl)phenyl]-2-methylsulfonylbenzamide
CID 87026481
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172
2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 10282579

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride?
The IUPAC name of 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride (CID 11386111) is 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride?
The canonical SMILES for 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride is CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(CN)cc2)c(C(=O)O)c1.Cl.
What is the InChIKey of 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride?
The InChIKey is DJNGKYIRFHPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.ClH/c1-16(2)15-28-24(30)18-9-12-21(23(13-18)26(32)33)20-5-3-4-6-22(20)25(31)29-19-10-7-17(14-27)8-11-19;/h3-13,16H,14-15,27H2,1-2H3,(H,28,30)(H,29,31)(H,32,33);1H.
What are the key properties of 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride?
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride has a molecular weight of 481.98 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride is sourced from PubChem (CID 11386111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).