[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate

C22H21N3O3 — CID 69400057

IUPAC[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate
SMILESCc1cccc(C)c1NC(=O)c1cncc(-c2cccc(COC(N)=O)c2)c1
InChIInChI=1S/C22H21N3O3/c1-14-5-3-6-15(2)20(14)25-21(26)19-10-18(11-24-12-19)17-8-4-7-16(9-17)13-28-22(23)27/h3-12H,13H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyZBDFAYAIRIWGGC-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.21
Rot. Bonds5

About [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate

[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate (PubChem CID 69400057) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate
PubChem CID69400057
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate
SMILESCc1cccc(C)c1NC(=O)c1cncc(-c2cccc(COC(N)=O)c2)c1
InChIInChI=1S/C22H21N3O3/c1-14-5-3-6-15(2)20(14)25-21(26)19-10-18(11-24-12-19)17-8-4-7-16(9-17)13-28-22(23)27/h3-12H,13H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyZBDFAYAIRIWGGC-UHFFFAOYSA-N
XLogP4.21
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate?
The IUPAC name of [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate (CID 69400057) is [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate.
What is the SMILES notation for [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate?
The canonical SMILES for [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate is Cc1cccc(C)c1NC(=O)c1cncc(-c2cccc(COC(N)=O)c2)c1.
What is the InChIKey of [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate?
The InChIKey is ZBDFAYAIRIWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-5-3-6-15(2)20(14)25-21(26)19-10-18(11-24-12-19)17-8-4-7-16(9-17)13-28-22(23)27/h3-12H,13H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate?
[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate has a molecular weight of 375.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate is sourced from PubChem (CID 69400057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).