3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid

C22H27ClN4O3 — CID 70065170

IUPAC3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid
SMILESCC(C)C(Nc1ccc(C(=O)O)cc1C(=O)Nc1ccc(Cl)cn1)C1CCNCC1
InChIInChI=1S/C22H27ClN4O3/c1-13(2)20(14-7-9-24-10-8-14)26-18-5-3-15(22(29)30)11-17(18)21(28)27-19-6-4-16(23)12-25-19/h3-6,11-14,20,24,26H,7-10H2,1-2H3,(H,29,30)(H,25,27,28)
InChIKeyXNDRLTBTUIMUBX-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.12
Rot. Bonds7

About 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid

3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid (PubChem CID 70065170) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid
PubChem CID70065170
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid
SMILESCC(C)C(Nc1ccc(C(=O)O)cc1C(=O)Nc1ccc(Cl)cn1)C1CCNCC1
InChIInChI=1S/C22H27ClN4O3/c1-13(2)20(14-7-9-24-10-8-14)26-18-5-3-15(22(29)30)11-17(18)21(28)27-19-6-4-16(23)12-25-19/h3-6,11-14,20,24,26H,7-10H2,1-2H3,(H,29,30)(H,25,27,28)
InChIKeyXNDRLTBTUIMUBX-UHFFFAOYSA-N
XLogP4.12
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid with MolForge

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Related Compounds

methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate
CID 57228152
N-(5-chloro-2-pyridinyl)-2-[[2-(furan-2-yl)-1-piperidin-4-ylpropyl]amino]benzamide
CID 54546440
N-(5-chloro-2-pyridinyl)-2-[[2-(3-fluorophenyl)-1-piperidin-4-ylpropyl]amino]benzamide
CID 54529053
N-(3-chlorophenyl)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]pyridine-3-carboxamide
CID 70071023
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
2-[[4-[acetyl(methyl)amino]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;piperidine
CID 142250788
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
6-[(2,5-dichlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 22099748
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68570681
N-(5-chloro-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 33327699
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-5-(1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 58780359
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-ethylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 142082750

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid (CID 70065170) is 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid is CC(C)C(Nc1ccc(C(=O)O)cc1C(=O)Nc1ccc(Cl)cn1)C1CCNCC1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid?
The InChIKey is XNDRLTBTUIMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-13(2)20(14-7-9-24-10-8-14)26-18-5-3-15(22(29)30)11-17(18)21(28)27-19-6-4-16(23)12-25-19/h3-6,11-14,20,24,26H,7-10H2,1-2H3,(H,29,30)(H,25,27,28).
What are the key properties of 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid?
3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid has a molecular weight of 430.94 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid is sourced from PubChem (CID 70065170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).