2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid

C14H15ClN2O2 — CID 81165267

IUPAC2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
SMILESN#Cc1ccc(NCC2(CC(=O)O)CCC2)cc1Cl
InChIInChI=1S/C14H15ClN2O2/c15-12-6-11(3-2-10(12)8-16)17-9-14(4-1-5-14)7-13(18)19/h2-3,6,17H,1,4-5,7,9H2,(H,18,19)
InChIKeyJFEZBGLYMKIBDK-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.27
Rot. Bonds5

About 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid

2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid (PubChem CID 81165267) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
PubChem CID81165267
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
SMILESN#Cc1ccc(NCC2(CC(=O)O)CCC2)cc1Cl
InChIInChI=1S/C14H15ClN2O2/c15-12-6-11(3-2-10(12)8-16)17-9-14(4-1-5-14)7-13(18)19/h2-3,6,17H,1,4-5,7,9H2,(H,18,19)
InChIKeyJFEZBGLYMKIBDK-UHFFFAOYSA-N
XLogP3.27
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 63093076
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
N-(3-chloro-4-cyanophenyl)-1-phenylcyclobutane-1-carboxamide
CID 134044735
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
1-amino-N-(3-chloro-4-cyanophenyl)cyclohexane-1-carboxamide
CID 43348137
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
N-(3-chloro-4-cyanophenyl)-2-(3-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083877
2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-[1-[[(3,4-dichlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164750

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid (CID 81165267) is 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid is N#Cc1ccc(NCC2(CC(=O)O)CCC2)cc1Cl.
What is the InChIKey of 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid?
The InChIKey is JFEZBGLYMKIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-12-6-11(3-2-10(12)8-16)17-9-14(4-1-5-14)7-13(18)19/h2-3,6,17H,1,4-5,7,9H2,(H,18,19).
What are the key properties of 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid?
2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid has a molecular weight of 278.74 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81165267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).