N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide

C26H29NO4 — CID 9092058

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide
SMILESCCOc1ccc([C@H](C)NC(=O)CCC(=O)c2ccc3ccccc3c2)cc1OCC
InChIInChI=1S/C26H29NO4/c1-4-30-24-14-12-20(17-25(24)31-5-2)18(3)27-26(29)15-13-23(28)22-11-10-19-8-6-7-9-21(19)16-22/h6-12,14,16-18H,4-5,13,15H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyDQBMXDDXELOREV-SFHVURJKSA-N
MW419.52 g/mol
LogP5.48
Rot. Bonds10

About N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide (PubChem CID 9092058) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide
PubChem CID9092058
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide
SMILESCCOc1ccc([C@H](C)NC(=O)CCC(=O)c2ccc3ccccc3c2)cc1OCC
InChIInChI=1S/C26H29NO4/c1-4-30-24-14-12-20(17-25(24)31-5-2)18(3)27-26(29)15-13-23(28)22-11-10-19-8-6-7-9-21(19)16-22/h6-12,14,16-18H,4-5,13,15H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyDQBMXDDXELOREV-SFHVURJKSA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-naphthalen-2-yl-4-oxo-N-[(1R)-1-phenylethyl]butanamide
CID 8866306
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 9437337
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
4-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119267799
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55787245
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119682959
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 9419010
N-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46418276

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide (CID 9092058) is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide is CCOc1ccc([C@H](C)NC(=O)CCC(=O)c2ccc3ccccc3c2)cc1OCC.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide?
The InChIKey is DQBMXDDXELOREV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29NO4/c1-4-30-24-14-12-20(17-25(24)31-5-2)18(3)27-26(29)15-13-23(28)22-11-10-19-8-6-7-9-21(19)16-22/h6-12,14,16-18H,4-5,13,15H2,1-3H3,(H,27,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide?
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide has a molecular weight of 419.52 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-naphthalen-2-yl-4-oxobutanamide is sourced from PubChem (CID 9092058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).