pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate

C27H24N4O3 — CID 25155417

IUPACpyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
InChIKeyAXVLWKBVIHOIQB-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.01
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25155417) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25155417
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32)
InChIKeyAXVLWKBVIHOIQB-UHFFFAOYSA-N
XLogP5.01
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 25155417) is pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is AXVLWKBVIHOIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c28-24-13-12-23(21-6-2-1-3-7-21)15-25(24)31-26(32)22-10-8-19(9-11-22)17-30-27(33)34-18-20-5-4-14-29-16-20/h1-16H,17-18,28H2,(H,30,33)(H,31,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 452.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25155417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).