benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

C22H21N3O3 — CID 5044

IUPACbenzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21N3O3/c23-19-8-4-5-9-20(19)25-21(26)18-12-10-16(11-13-18)14-24-22(27)28-15-17-6-2-1-3-7-17/h1-13H,14-15,23H2,(H,24,27)(H,25,26)
InChIKeyUZCQCEODMVDIJR-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.95
Rot. Bonds6

About benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 5044) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID5044
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namebenzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21N3O3/c23-19-8-4-5-9-20(19)25-21(26)18-12-10-16(11-13-18)14-24-22(27)28-15-17-6-2-1-3-7-17/h1-13H,14-15,23H2,(H,24,27)(H,25,26)
InChIKeyUZCQCEODMVDIJR-UHFFFAOYSA-N
XLogP3.95
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (CID 5044) is benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is UZCQCEODMVDIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c23-19-8-4-5-9-20(19)25-21(26)18-12-10-16(11-13-18)14-24-22(27)28-15-17-6-2-1-3-7-17/h1-13H,14-15,23H2,(H,24,27)(H,25,26).
What are the key properties of benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 5044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).