benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate

C28H25N3O3 — CID 25155955

IUPACbenzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
InChIKeyXNNFDOVUKNVDRN-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.61
Rot. Bonds7

About benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate

benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25155955) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25155955
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Namebenzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
InChIKeyXNNFDOVUKNVDRN-UHFFFAOYSA-N
XLogP5.61
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.61
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-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 25155955) is benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is XNNFDOVUKNVDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32).
What are the key properties of benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25155955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).