4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H24ClN3O4 — CID 122024355

IUPAC4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)CC1
InChIInChI=1S/C19H24ClN3O4/c20-15-3-1-2-13(10-15)11-22-8-9-23(12-17(22)24)19(27)21-16-6-4-14(5-7-16)18(25)26/h1-3,10,14,16H,4-9,11-12H2,(H,21,27)(H,25,26)
InChIKeyANTWDZIMKODQCD-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.34
Rot. Bonds4

About 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024355) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024355
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)CC1
InChIInChI=1S/C19H24ClN3O4/c20-15-3-1-2-13(10-15)11-22-8-9-23(12-17(22)24)19(27)21-16-6-4-14(5-7-16)18(25)26/h1-3,10,14,16H,4-9,11-12H2,(H,21,27)(H,25,26)
InChIKeyANTWDZIMKODQCD-UHFFFAOYSA-N
XLogP2.34
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 119163573
4-[[4-(3-chlorophenyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024099
4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024819
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025142
4-[[4-(4-chlorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025175
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
4-[(3-benzylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023397
4-[2-(3,5-dichlorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 166358962

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024355) is 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCN(Cc3cccc(Cl)c3)C(=O)C2)CC1.
What is the InChIKey of 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ANTWDZIMKODQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c20-15-3-1-2-13(10-15)11-22-8-9-23(12-17(22)24)19(27)21-16-6-4-14(5-7-16)18(25)26/h1-3,10,14,16H,4-9,11-12H2,(H,21,27)(H,25,26).
What are the key properties of 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).