N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide

C27H31ClN2O — CID 91264112

IUPACN-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
SMILESCC(NC(=O)C(C)C1(c2ccccc2)CCN(C)CC1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C27H31ClN2O/c1-19(27(13-15-30(3)16-14-27)22-10-5-4-6-11-22)26(31)29-20(2)25-18-23(28)17-21-9-7-8-12-24(21)25/h4-12,17-20H,13-16H2,1-3H3,(H,29,31)
InChIKeyGOYZOWZLDLBGAS-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.97
Rot. Bonds5

About N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide

N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide (PubChem CID 91264112) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
PubChem CID91264112
Molecular FormulaC27H31ClN2O
Molecular Weight435.01 g/mol
Exact Mass434.21
IUPAC NameN-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
SMILESCC(NC(=O)C(C)C1(c2ccccc2)CCN(C)CC1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C27H31ClN2O/c1-19(27(13-15-30(3)16-14-27)22-10-5-4-6-11-22)26(31)29-20(2)25-18-23(28)17-21-9-7-8-12-24(21)25/h4-12,17-20H,13-16H2,1-3H3,(H,29,31)
InChIKeyGOYZOWZLDLBGAS-UHFFFAOYSA-N
XLogP5.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide?
The IUPAC name of N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide (CID 91264112) is N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide.
What is the SMILES notation for N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide?
The canonical SMILES for N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide is CC(NC(=O)C(C)C1(c2ccccc2)CCN(C)CC1)c1cc(Cl)cc2ccccc12.
What is the InChIKey of N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide?
The InChIKey is GOYZOWZLDLBGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O/c1-19(27(13-15-30(3)16-14-27)22-10-5-4-6-11-22)26(31)29-20(2)25-18-23(28)17-21-9-7-8-12-24(21)25/h4-12,17-20H,13-16H2,1-3H3,(H,29,31).
What are the key properties of N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide?
N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide has a molecular weight of 435.01 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide is sourced from PubChem (CID 91264112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).