1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid

C25H29ClN2O2 — CID 155696888

IUPAC1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC1CC=C(c2ccc(Nc3ccc(CN4CCCC(C(=O)O)C4)cc3)c(Cl)c2)C1
InChIInChI=1S/C25H29ClN2O2/c1-17-4-7-19(13-17)20-8-11-24(23(26)14-20)27-22-9-5-18(6-10-22)15-28-12-2-3-21(16-28)25(29)30/h5-11,14,17,21,27H,2-4,12-13,15-16H2,1H3,(H,29,30)
InChIKeyBGWXUHVBTURSFK-UHFFFAOYSA-N
MW424.97 g/mol
LogP6.19
Rot. Bonds6

About 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid

1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155696888) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID155696888
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC1CC=C(c2ccc(Nc3ccc(CN4CCCC(C(=O)O)C4)cc3)c(Cl)c2)C1
InChIInChI=1S/C25H29ClN2O2/c1-17-4-7-19(13-17)20-8-11-24(23(26)14-20)27-22-9-5-18(6-10-22)15-28-12-2-3-21(16-28)25(29)30/h5-11,14,17,21,27H,2-4,12-13,15-16H2,1H3,(H,29,30)
InChIKeyBGWXUHVBTURSFK-UHFFFAOYSA-N
XLogP6.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

Butylamine, 4-(3-chloro-4-piperidinophenyl)-, succinate
CID 3063325
1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylic acid
CID 4008899
1-[[2-Chloro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 121660330
1-[[2-Chloro-4-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102373
3-[4-[[4-(2-Carboxyethylamino)-3-chlorophenyl]methyl]-2-chloroanilino]propanoic acid
CID 22750448
2-[3-(2-Chloro-4-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 139379350
3-[4-[4-[(4-Chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid
CID 139608999
4-(3-Chloro-4-piperidin-1-ylphenyl)-2-methylpentanoic acid
CID 153858746
1-[[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 155133841
1-[[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]methyl]piperidine-3-carboxylic acid
CID 155134266
1-[[4-[2-Chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
CID 155134701
Methyl 1-[[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
CID 155134732

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid (CID 155696888) is 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid is CC1CC=C(c2ccc(Nc3ccc(CN4CCCC(C(=O)O)C4)cc3)c(Cl)c2)C1.
What is the InChIKey of 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BGWXUHVBTURSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-17-4-7-19(13-17)20-8-11-24(23(26)14-20)27-22-9-5-18(6-10-22)15-28-12-2-3-21(16-28)25(29)30/h5-11,14,17,21,27H,2-4,12-13,15-16H2,1H3,(H,29,30).
What are the key properties of 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid?
1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 424.97 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155696888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).