6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H29N3O3 — CID 3520528

IUPAC6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c29-24(22-8-4-5-9-23(22)25(30)31)26-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-19-6-2-1-3-7-19/h1-7,10-13,22-23H,8-9,14-18H2,(H,26,29)(H,30,31)
InChIKeyYZBKDVLJTLRZKR-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.61
Rot. Bonds6

About 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3520528) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3520528
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c29-24(22-8-4-5-9-23(22)25(30)31)26-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-19-6-2-1-3-7-19/h1-7,10-13,22-23H,8-9,14-18H2,(H,26,29)(H,30,31)
InChIKeyYZBKDVLJTLRZKR-UHFFFAOYSA-N
XLogP3.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3520528) is 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YZBKDVLJTLRZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-24(22-8-4-5-9-23(22)25(30)31)26-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-19-6-2-1-3-7-19/h1-7,10-13,22-23H,8-9,14-18H2,(H,26,29)(H,30,31).
What are the key properties of 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3520528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).