4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid

C27H37NO3 — CID 10251725

IUPAC4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H37NO3/c29-26(25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)28-17-15-21(16-18-28)19-20-11-13-24(14-12-20)27(30)31/h11-14,19,22-23,25H,1-10,15-18H2,(H,30,31)
InChIKeyMRVHLQRNOZXZBG-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.17
Rot. Bonds5

About 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid

4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid (PubChem CID 10251725) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid
PubChem CID10251725
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H37NO3/c29-26(25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)28-17-15-21(16-18-28)19-20-11-13-24(14-12-20)27(30)31/h11-14,19,22-23,25H,1-10,15-18H2,(H,30,31)
InChIKeyMRVHLQRNOZXZBG-UHFFFAOYSA-N
XLogP6.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid (CID 10251725) is 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
The InChIKey is MRVHLQRNOZXZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c29-26(25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)28-17-15-21(16-18-28)19-20-11-13-24(14-12-20)27(30)31/h11-14,19,22-23,25H,1-10,15-18H2,(H,30,31).
What are the key properties of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid has a molecular weight of 423.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 10251725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).