benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate

C28H23N3O3 — CID 22626543

IUPACbenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C28H23N3O3/c29-26(30)20-13-15-23(16-14-20)31-27(32)25-12-5-4-11-24(25)21-9-6-10-22(17-21)28(33)34-18-19-7-2-1-3-8-19/h1-17H,18H2,(H3,29,30)(H,31,32)
InChIKeyMELPDZKYMWGKHI-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.25
Rot. Bonds7

About benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate

benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate (PubChem CID 22626543) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
PubChem CID22626543
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Namebenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C28H23N3O3/c29-26(30)20-13-15-23(16-14-20)31-27(32)25-12-5-4-11-24(25)21-9-6-10-22(17-21)28(33)34-18-19-7-2-1-3-8-19/h1-17H,18H2,(H3,29,30)(H,31,32)
InChIKeyMELPDZKYMWGKHI-UHFFFAOYSA-N
XLogP5.25
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.25
H-Bond Donors ≤ 53
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

dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate
CID 22626001
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate?
The IUPAC name of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate (CID 22626543) is benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cccc(C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate?
The InChIKey is MELPDZKYMWGKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c29-26(30)20-13-15-23(16-14-20)31-27(32)25-12-5-4-11-24(25)21-9-6-10-22(17-21)28(33)34-18-19-7-2-1-3-8-19/h1-17H,18H2,(H3,29,30)(H,31,32).
What are the key properties of benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate?
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate has a molecular weight of 449.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 22626543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).