N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide

C29H33N3O — CID 68934028

IUPACN-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide
SMILESCC1CC(CC(=O)N(C)C(C)c2cc(C#N)cc3ccccc23)(c2ccccc2)CCN1C
InChIInChI=1S/C29H33N3O/c1-21-18-29(14-15-31(21)3,25-11-6-5-7-12-25)19-28(33)32(4)22(2)27-17-23(20-30)16-24-10-8-9-13-26(24)27/h5-13,16-17,21-22H,14-15,18-19H2,1-4H3
InChIKeyZIBPGCSGURGBES-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.67
Rot. Bonds5

About N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide

N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide (PubChem CID 68934028) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide
PubChem CID68934028
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC NameN-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide
SMILESCC1CC(CC(=O)N(C)C(C)c2cc(C#N)cc3ccccc23)(c2ccccc2)CCN1C
InChIInChI=1S/C29H33N3O/c1-21-18-29(14-15-31(21)3,25-11-6-5-7-12-25)19-28(33)32(4)22(2)27-17-23(20-30)16-24-10-8-9-13-26(24)27/h5-13,16-17,21-22H,14-15,18-19H2,1-4H3
InChIKeyZIBPGCSGURGBES-UHFFFAOYSA-N
XLogP5.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide?
The IUPAC name of N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide (CID 68934028) is N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide?
The canonical SMILES for N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide is CC1CC(CC(=O)N(C)C(C)c2cc(C#N)cc3ccccc23)(c2ccccc2)CCN1C.
What is the InChIKey of N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide?
The InChIKey is ZIBPGCSGURGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-21-18-29(14-15-31(21)3,25-11-6-5-7-12-25)19-28(33)32(4)22(2)27-17-23(20-30)16-24-10-8-9-13-26(24)27/h5-13,16-17,21-22H,14-15,18-19H2,1-4H3.
What are the key properties of N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide?
N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide has a molecular weight of 439.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanonaphthalen-1-yl)ethyl]-2-(1,2-dimethyl-4-phenylpiperidin-4-yl)-N-methylacetamide is sourced from PubChem (CID 68934028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).