4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide

C27H28N2O3 — CID 90316595

IUPAC4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C27H28N2O3/c1-31-23-13-14-24(25(19-23)32-2)28-27(30)29-17-15-22(16-18-29)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19H,15-18H2,1-2H3,(H,28,30)
InChIKeyICVHOQNHKLWLME-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.83
Rot. Bonds5

About 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide

4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide (PubChem CID 90316595) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
PubChem CID90316595
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C27H28N2O3/c1-31-23-13-14-24(25(19-23)32-2)28-27(30)29-17-15-22(16-18-29)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19H,15-18H2,1-2H3,(H,28,30)
InChIKeyICVHOQNHKLWLME-UHFFFAOYSA-N
XLogP5.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide (CID 90316595) is 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The InChIKey is ICVHOQNHKLWLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-23-13-14-24(25(19-23)32-2)28-27(30)29-17-15-22(16-18-29)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19H,15-18H2,1-2H3,(H,28,30).
What are the key properties of 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 90316595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).