4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

C21H31N3O3 — CID 122024819

IUPAC4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(C)CN(C(=O)NC2CCC(C(=O)O)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C21H31N3O3/c1-21(2)15-23(12-13-24(21)14-16-6-4-3-5-7-16)20(27)22-18-10-8-17(9-11-18)19(25)26/h3-7,17-18H,8-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeySXAWDSCNNKDZME-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.94
Rot. Bonds4

About 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122024819) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122024819
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(C)CN(C(=O)NC2CCC(C(=O)O)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C21H31N3O3/c1-21(2)15-23(12-13-24(21)14-16-6-4-3-5-7-16)20(27)22-18-10-8-17(9-11-18)19(25)26/h3-7,17-18H,8-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeySXAWDSCNNKDZME-UHFFFAOYSA-N
XLogP2.94
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
4-[(3-benzylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023397
4-[(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023627
4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024355
4-[(3-methyl-3-propylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023316
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone
CID 120800062
4-[[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023830
4-[[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024164
4-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)pentan-1-one
CID 120565406
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
4-[[4-(3-chlorophenyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024099
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122024819) is 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is CC1(C)CN(C(=O)NC2CCC(C(=O)O)CC2)CCN1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SXAWDSCNNKDZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2)15-23(12-13-24(21)14-16-6-4-3-5-7-16)20(27)22-18-10-8-17(9-11-18)19(25)26/h3-7,17-18H,8-15H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).