N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide

C34H40N2O4 — CID 18794704

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CCC(CCN2CCC(c4ccccc4)CC2)C3=O)cc1OC
InChIInChI=1S/C34H40N2O4/c1-39-31-13-8-24(22-32(31)40-2)14-18-35-34(38)29-11-12-30-28(23-29)10-9-27(33(30)37)17-21-36-19-15-26(16-20-36)25-6-4-3-5-7-25/h3-8,11-13,22-23,26-27H,9-10,14-21H2,1-2H3,(H,35,38)
InChIKeySRZULJMULGTYDB-UHFFFAOYSA-N
MW540.70 g/mol
LogP5.69
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide (PubChem CID 18794704) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
PubChem CID18794704
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)CCC(CCN2CCC(c4ccccc4)CC2)C3=O)cc1OC
InChIInChI=1S/C34H40N2O4/c1-39-31-13-8-24(22-32(31)40-2)14-18-35-34(38)29-11-12-30-28(23-29)10-9-27(33(30)37)17-21-36-19-15-26(16-20-36)25-6-4-3-5-7-25/h3-8,11-13,22-23,26-27H,9-10,14-21H2,1-2H3,(H,35,38)
InChIKeySRZULJMULGTYDB-UHFFFAOYSA-N
XLogP5.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794666
5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(2-phenylpropyl)-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794615
N-(3-hydroxy-2,3-diphenylpropyl)-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794697
N-(2,5-dimethoxyphenyl)-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-1-carboxamide
CID 18794550
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514
3,4-dimethoxy-N-[2-[(4-phenylcyclohexyl)amino]ethyl]benzamide
CID 5214532
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92685926
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22522018
3-[(dimethylamino)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 74248989
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4863732
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732371

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide (CID 18794704) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)CCC(CCN2CCC(c4ccccc4)CC2)C3=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
The InChIKey is SRZULJMULGTYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-39-31-13-8-24(22-32(31)40-2)14-18-35-34(38)29-11-12-30-28(23-29)10-9-27(33(30)37)17-21-36-19-15-26(16-20-36)25-6-4-3-5-7-25/h3-8,11-13,22-23,26-27H,9-10,14-21H2,1-2H3,(H,35,38).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide has a molecular weight of 540.70 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide is sourced from PubChem (CID 18794704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).