6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C22H28ClN3O2 — CID 58731732

IUPAC6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCc1ccc(Cl)c(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
InChIInChI=1S/C22H28ClN3O2/c1-14(2)17-11-21(26-20-10-15(3)4-5-19(20)23)24-13-18(17)22(27)25-12-16-6-8-28-9-7-16/h4-5,10-11,13-14,16H,6-9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJPFIGUBQOKMSDK-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.07
Rot. Bonds6

About 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 58731732) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID58731732
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCc1ccc(Cl)c(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
InChIInChI=1S/C22H28ClN3O2/c1-14(2)17-11-21(26-20-10-15(3)4-5-19(20)23)24-13-18(17)22(27)25-12-16-6-8-28-9-7-16/h4-5,10-11,13-14,16H,6-9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJPFIGUBQOKMSDK-UHFFFAOYSA-N
XLogP5.07
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloro-5-fluoroanilino)-N-[(2-oxooxan-4-yl)methyl]-4-propan-2-ylpyridine-3-carboxamide
CID 69369776
6-[2-methyl-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731811
6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44570015
6-(4-fluoro-3-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731720
6-(3-methoxyanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569924
6-(3-chloro-4-methylanilino)-N-(cyclopropylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 59842343
6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 142877799
6-(2-bromo-4-chloroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731760
N-(oxan-4-ylmethyl)-4-propan-2-yl-6-[3-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 58731842
6-(4-chloro-2-methylanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570575
5-chloro-2-(methylamino)-N-(oxan-4-ylmethyl)pyridine-4-carboxamide
CID 114923616
6-chloro-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731796

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 58731732) is 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is Cc1ccc(Cl)c(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1.
What is the InChIKey of 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is JPFIGUBQOKMSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-14(2)17-11-21(26-20-10-15(3)4-5-19(20)23)24-13-18(17)22(27)25-12-16-6-8-28-9-7-16/h4-5,10-11,13-14,16H,6-9,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 58731732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).