2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide

C30H33ClN4O — CID 155133598

IUPAC2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C30H33ClN4O/c1-35(2)29(36)25-4-3-11-32-28(25)34-24-8-6-23(7-9-24)33-27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21,33H,12-14,16-18H2,1-2H3,(H,32,34)
InChIKeyUTDNOYKSAMEALW-UHFFFAOYSA-N
MW501.07 g/mol
LogP7.39
Rot. Bonds6

About 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide

2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155133598) has the molecular formula C30H33ClN4O and a molecular weight of 501.07 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide
PubChem CID155133598
Molecular FormulaC30H33ClN4O
Molecular Weight501.07 g/mol
Exact Mass500.23
IUPAC Name2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C30H33ClN4O/c1-35(2)29(36)25-4-3-11-32-28(25)34-24-8-6-23(7-9-24)33-27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21,33H,12-14,16-18H2,1-2H3,(H,32,34)
InChIKeyUTDNOYKSAMEALW-UHFFFAOYSA-N
XLogP7.39
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide (CID 155133598) is 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cccnc1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is UTDNOYKSAMEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O/c1-35(2)29(36)25-4-3-11-32-28(25)34-24-8-6-23(7-9-24)33-27-10-5-22(15-26(27)31)30-16-19-12-20(17-30)14-21(13-19)18-30/h3-11,15,19-21,33H,12-14,16-18H2,1-2H3,(H,32,34).
What are the key properties of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide?
2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 501.07 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155133598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).