4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H26ClN3O3 — CID 122025142

IUPAC4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)NC2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-13-2-5-15(20)12-17(13)22-8-10-23(11-9-22)19(26)21-16-6-3-14(4-7-16)18(24)25/h2,5,12,14,16H,3-4,6-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyVGBYUIAVOIOCAW-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.12
Rot. Bonds3

About 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122025142) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122025142
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)NC2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-13-2-5-15(20)12-17(13)22-8-10-23(11-9-22)19(26)21-16-6-3-14(4-7-16)18(24)25/h2,5,12,14,16H,3-4,6-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyVGBYUIAVOIOCAW-UHFFFAOYSA-N
XLogP3.12
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-methylphenyl)-N-(1-propylpiperidin-4-yl)piperazine-1-carboxamide
CID 78832468
4-[[4-(4-chlorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025175
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
N-cyclopropyl-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113075398
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
4-[[4-(3-chlorophenyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024099
4-(3-chloro-4-methylphenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104516
4-(5-chloro-2-methylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 6467007
4-(2-chlorophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 17412310

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122025142) is 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(Cl)cc1N1CCN(C(=O)NC2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VGBYUIAVOIOCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-13-2-5-15(20)12-17(13)22-8-10-23(11-9-22)19(26)21-16-6-3-14(4-7-16)18(24)25/h2,5,12,14,16H,3-4,6-11H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 379.89 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122025142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).