2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

C21H29N3O5 — CID 70257480

IUPAC2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCN(C(=O)NC2(C(=O)O)CCCCC2Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3O5/c1-29-20(28)24-13-11-23(12-14-24)19(27)22-21(18(25)26)10-6-5-9-17(21)15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyIZYFQGYNDSQBGI-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.34
Rot. Bonds4

About 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 70257480) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID70257480
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCN(C(=O)NC2(C(=O)O)CCCCC2Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3O5/c1-29-20(28)24-13-11-23(12-14-24)19(27)22-21(18(25)26)10-6-5-9-17(21)15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyIZYFQGYNDSQBGI-UHFFFAOYSA-N
XLogP2.34
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 70257480) is 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is COC(=O)N1CCN(C(=O)NC2(C(=O)O)CCCCC2Cc2ccccc2)CC1.
What is the InChIKey of 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is IZYFQGYNDSQBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-29-20(28)24-13-11-23(12-14-24)19(27)22-21(18(25)26)10-6-5-9-17(21)15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4-methoxycarbonylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70257480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).