2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid

C19H26ClN3O4 — CID 119178936

IUPAC2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid
SMILESCC(C)CNC(=O)N1CCCC(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C19H26ClN3O4/c1-12(2)10-21-19(27)23-7-3-4-13(11-23)8-17(24)22-14-5-6-15(18(25)26)16(20)9-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyNTJNSIZWPNDPFU-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.44
Rot. Bonds6

About 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid

2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 119178936) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid
PubChem CID119178936
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid
SMILESCC(C)CNC(=O)N1CCCC(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C19H26ClN3O4/c1-12(2)10-21-19(27)23-7-3-4-13(11-23)8-17(24)22-14-5-6-15(18(25)26)16(20)9-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyNTJNSIZWPNDPFU-UHFFFAOYSA-N
XLogP3.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]cyclobutyl]acetic acid
CID 119217371
(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid
CID 120615595
3-[2-[[(2S)-1-aminopropan-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 120507437
(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 95775887
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 97274178
3-[2-[(2-amino-1-cyclopropylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 119617925
N-(2-methylpropyl)-3-[2-oxo-2-(piperidin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 119464761
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 119418872
(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 120952869
2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]-propan-2-ylamino]acetic acid
CID 119198157
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid (CID 119178936) is 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid is CC(C)CNC(=O)N1CCCC(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is NTJNSIZWPNDPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-12(2)10-21-19(27)23-7-3-4-13(11-23)8-17(24)22-14-5-6-15(18(25)26)16(20)9-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,21,27)(H,22,24)(H,25,26).
What are the key properties of 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid?
2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 395.89 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 119178936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).