3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid

C20H24ClN3O2 — CID 134493185

IUPAC3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1NC1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C20H24ClN3O2/c1-12-11-13(2)18(14(3)17(12)20(25)26)23-15-6-9-24(10-7-15)19-16(21)5-4-8-22-19/h4-5,8,11,15,23H,6-7,9-10H2,1-3H3,(H,25,26)
InChIKeyDWTYYWCKBPWLGD-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.44
Rot. Bonds4

About 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid

3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid (PubChem CID 134493185) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
PubChem CID134493185
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1NC1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C20H24ClN3O2/c1-12-11-13(2)18(14(3)17(12)20(25)26)23-15-6-9-24(10-7-15)19-16(21)5-4-8-22-19/h4-5,8,11,15,23H,6-7,9-10H2,1-3H3,(H,25,26)
InChIKeyDWTYYWCKBPWLGD-UHFFFAOYSA-N
XLogP4.44
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid with MolForge

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Related Compounds

[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 139473848
tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869954
4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]pyridine-2-carboxamide
CID 154794198
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
2,4,6-trimethyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxylic acid
CID 134499996
[(3S)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)amino]phenyl]methanone
CID 139473858
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 166217661
[2-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-4-pyridinyl]methanol
CID 154741640
1-(3-chloro-2-pyridinyl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 113283451
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]pyridin-2-amine
CID 122141204
1-(3-chloro-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992660
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid?
The IUPAC name of 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid (CID 134493185) is 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid.
What is the SMILES notation for 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid?
The canonical SMILES for 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(C)c1NC1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid?
The InChIKey is DWTYYWCKBPWLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-12-11-13(2)18(14(3)17(12)20(25)26)23-15-6-9-24(10-7-15)19-16(21)5-4-8-22-19/h4-5,8,11,15,23H,6-7,9-10H2,1-3H3,(H,25,26).
What are the key properties of 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid?
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid has a molecular weight of 373.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid is sourced from PubChem (CID 134493185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).