3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid

C15H18ClNO3 — CID 82321286

IUPAC3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC(C)C(=O)O)C(=O)C2CC2)cc1Cl
InChIInChI=1S/C15H18ClNO3/c1-9-3-6-12(7-13(9)16)17(8-10(2)15(19)20)14(18)11-4-5-11/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyYCYXMOYLZSAZJM-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.11
Rot. Bonds5

About 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid

3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid (PubChem CID 82321286) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
PubChem CID82321286
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC(C)C(=O)O)C(=O)C2CC2)cc1Cl
InChIInChI=1S/C15H18ClNO3/c1-9-3-6-12(7-13(9)16)17(8-10(2)15(19)20)14(18)11-4-5-11/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyYCYXMOYLZSAZJM-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
3-[2-carboxypropyl(cyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 82321299
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
3-[(2-chloro-3-pyridinyl)-(cyclopropanecarbonyl)amino]-2-methylpropanoic acid
CID 82321311
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321467
2-(N-acetyl-3-chloro-4-methylanilino)-N-methyl-N-phenylacetamide
CID 113172243
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride
CID 154701628
2-(N-acetyl-3-chloro-4-methylanilino)-N-cycloheptylacetamide
CID 113172228
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
CID 113128018

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid (CID 82321286) is 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid is Cc1ccc(N(CC(C)C(=O)O)C(=O)C2CC2)cc1Cl.
What is the InChIKey of 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid?
The InChIKey is YCYXMOYLZSAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9-3-6-12(7-13(9)16)17(8-10(2)15(19)20)14(18)11-4-5-11/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid?
3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).