(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

C25H23N5O3 — CID 11744015

IUPAC(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C25H23N5O3/c26-22-3-1-2-4-23(22)29-24(31)20-9-5-18(6-10-20)15-28-25(32)33-16-19-7-11-21(12-8-19)30-14-13-27-17-30/h1-14,17H,15-16,26H2,(H,28,32)(H,29,31)
InChIKeyMFNXUGJICQFJRY-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.13
Rot. Bonds7

About (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 11744015) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID11744015
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C25H23N5O3/c26-22-3-1-2-4-23(22)29-24(31)20-9-5-18(6-10-20)15-28-25(32)33-16-19-7-11-21(12-8-19)30-14-13-27-17-30/h1-14,17H,15-16,26H2,(H,28,32)(H,29,31)
InChIKeyMFNXUGJICQFJRY-UHFFFAOYSA-N
XLogP4.13
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-imidazol-1-ylbenzamide
CID 110484015
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 22668103
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
2-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 50847572
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (CID 11744015) is (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is MFNXUGJICQFJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-22-3-1-2-4-23(22)29-24(31)20-9-5-18(6-10-20)15-28-25(32)33-16-19-7-11-21(12-8-19)30-14-13-27-17-30/h1-14,17H,15-16,26H2,(H,28,32)(H,29,31).
What are the key properties of (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 441.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11744015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).