N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide

C21H28N2O3 — CID 119765071

IUPACN-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC(Cc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-22-13-7-10-21(24)23-18(17-8-5-4-6-9-17)14-16-11-12-19(25-2)20(15-16)26-3/h4-6,8-9,11-12,15,18,22H,7,10,13-14H2,1-3H3,(H,23,24)
InChIKeyJKHMHKVNTYRKSY-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.10
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide

N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide (PubChem CID 119765071) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide
PubChem CID119765071
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC(Cc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-22-13-7-10-21(24)23-18(17-8-5-4-6-9-17)14-16-11-12-19(25-2)20(15-16)26-3/h4-6,8-9,11-12,15,18,22H,7,10,13-14H2,1-3H3,(H,23,24)
InChIKeyJKHMHKVNTYRKSY-UHFFFAOYSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide
CID 119312826
4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide;hydrochloride
CID 119312825
N-(1,2-diphenylethyl)-4-(methylamino)butanamide
CID 119689852
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
N-(2-hydroxy-1-phenylethyl)-4-(methylamino)butanamide
CID 63183611
methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
CID 119777925
4-(methylamino)-N-(2-methylsulfinyl-1-phenylethyl)butanamide
CID 119805754
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide;hydrochloride
CID 119312817
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]piperidine-4-carboxamide
CID 119312818
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367699
N-(1,2-diphenylethyl)pentanamide
CID 134014505

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide (CID 119765071) is N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide is CNCCCC(=O)NC(Cc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide?
The InChIKey is JKHMHKVNTYRKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22-13-7-10-21(24)23-18(17-8-5-4-6-9-17)14-16-11-12-19(25-2)20(15-16)26-3/h4-6,8-9,11-12,15,18,22H,7,10,13-14H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide?
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide has a molecular weight of 356.47 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119765071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).