methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate

C23H21N3O3 — CID 22625993

IUPACmethyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccccc2CC(=O)OC)cc1
InChIInChI=1S/C23H21N3O3/c1-29-21(27)14-16-6-2-3-7-18(16)19-8-4-5-9-20(19)23(28)26-17-12-10-15(11-13-17)22(24)25/h2-13H,14H2,1H3,(H3,24,25)(H,26,28)
InChIKeyCCQKRXMRORMHJA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.61
Rot. Bonds6

About methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate

methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate (PubChem CID 22625993) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
PubChem CID22625993
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Namemethyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccccc2CC(=O)OC)cc1
InChIInChI=1S/C23H21N3O3/c1-29-21(27)14-16-6-2-3-7-18(16)19-8-4-5-9-20(19)23(28)26-17-12-10-15(11-13-17)22(24)25/h2-13H,14H2,1H3,(H3,24,25)(H,26,28)
InChIKeyCCQKRXMRORMHJA-UHFFFAOYSA-N
XLogP3.61
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.61
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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
CID 22626223
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate (CID 22625993) is methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccccc2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate?
The InChIKey is CCQKRXMRORMHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-21(27)14-16-6-2-3-7-18(16)19-8-4-5-9-20(19)23(28)26-17-12-10-15(11-13-17)22(24)25/h2-13H,14H2,1H3,(H3,24,25)(H,26,28).
What are the key properties of methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate?
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate has a molecular weight of 387.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate is sourced from PubChem (CID 22625993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).