6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide

C31H37ClN4O — CID 155134864

IUPAC6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cccc(Nc2ccc(Nc3ccc(CCC4CC5CCCC(C5)C4)cc3Cl)cc2)n1
InChIInChI=1S/C31H37ClN4O/c1-36(2)31(37)29-7-4-8-30(35-29)34-26-14-12-25(13-15-26)33-28-16-11-21(20-27(28)32)9-10-24-18-22-5-3-6-23(17-22)19-24/h4,7-8,11-16,20,22-24,33H,3,5-6,9-10,17-19H2,1-2H3,(H,34,35)
InChIKeyOWYCBJODNUMQDO-UHFFFAOYSA-N
MW517.12 g/mol
LogP8.07
Rot. Bonds8

About 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide

6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 155134864) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide
PubChem CID155134864
Molecular FormulaC31H37ClN4O
Molecular Weight517.12 g/mol
Exact Mass516.27
IUPAC Name6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1cccc(Nc2ccc(Nc3ccc(CCC4CC5CCCC(C5)C4)cc3Cl)cc2)n1
InChIInChI=1S/C31H37ClN4O/c1-36(2)31(37)29-7-4-8-30(35-29)34-26-14-12-25(13-15-26)33-28-16-11-21(20-27(28)32)9-10-24-18-22-5-3-6-23(17-22)19-24/h4,7-8,11-16,20,22-24,33H,3,5-6,9-10,17-19H2,1-2H3,(H,34,35)
InChIKeyOWYCBJODNUMQDO-UHFFFAOYSA-N
XLogP8.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide (CID 155134864) is 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1cccc(Nc2ccc(Nc3ccc(CCC4CC5CCCC(C5)C4)cc3Cl)cc2)n1.
What is the InChIKey of 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is OWYCBJODNUMQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O/c1-36(2)31(37)29-7-4-8-30(35-29)34-26-14-12-25(13-15-26)33-28-16-11-21(20-27(28)32)9-10-24-18-22-5-3-6-23(17-22)19-24/h4,7-8,11-16,20,22-24,33H,3,5-6,9-10,17-19H2,1-2H3,(H,34,35).
What are the key properties of 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide?
6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 517.12 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-2-chloroanilino]anilino]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155134864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).