4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide

C27H36N2O — CID 10787424

IUPAC4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide
SMILESCCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C27H36N2O/c1-4-7-19-28-20-17-24(18-21-28)26(22-11-9-8-10-12-22)23-13-15-25(16-14-23)27(30)29(5-2)6-3/h8-16H,4-7,17-21H2,1-3H3
InChIKeyIBGYSLZJAPQZEL-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.87
Rot. Bonds8

About 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide

4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide (PubChem CID 10787424) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide
PubChem CID10787424
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide
SMILESCCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C27H36N2O/c1-4-7-19-28-20-17-24(18-21-28)26(22-11-9-8-10-12-22)23-13-15-25(16-14-23)27(30)29(5-2)6-3/h8-16H,4-7,17-21H2,1-3H3
InChIKeyIBGYSLZJAPQZEL-UHFFFAOYSA-N
XLogP5.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide (CID 10787424) is 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide is CCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1.
What is the InChIKey of 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide?
The InChIKey is IBGYSLZJAPQZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-4-7-19-28-20-17-24(18-21-28)26(22-11-9-8-10-12-22)23-13-15-25(16-14-23)27(30)29(5-2)6-3/h8-16H,4-7,17-21H2,1-3H3.
What are the key properties of 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide?
4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide has a molecular weight of 404.60 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butylpiperidin-4-ylidene)-phenylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10787424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).