(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile

C24H30N2O3 — CID 139909933

IUPAC(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
SMILESCOc1ccc(CCCNCCC[C@@](C#N)(C(C)=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O3/c1-19(27)24(18-25,21-10-5-4-6-11-21)14-8-16-26-15-7-9-20-12-13-22(28-2)23(17-20)29-3/h4-6,10-13,17,26H,7-9,14-16H2,1-3H3/t24-/m1/s1
InChIKeyMZTOLTNCZVGBJX-XMMPIXPASA-N
MW394.52 g/mol
LogP4.06
Rot. Bonds12

About (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile

(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile (PubChem CID 139909933) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile.

Molecular Properties

Compound Name(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
PubChem CID139909933
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
SMILESCOc1ccc(CCCNCCC[C@@](C#N)(C(C)=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O3/c1-19(27)24(18-25,21-10-5-4-6-11-21)14-8-16-26-15-7-9-20-12-13-22(28-2)23(17-20)29-3/h4-6,10-13,17,26H,7-9,14-16H2,1-3H3/t24-/m1/s1
InChIKeyMZTOLTNCZVGBJX-XMMPIXPASA-N
XLogP4.06
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)propylamino]-2-methyl-1,1-diphenylpropan-1-ol;oxalic acid;hydrate
CID 57350105
(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile
CID 139909928
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119306736
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-phenylpropanamide
CID 120592359
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile?
The IUPAC name of (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile (CID 139909933) is (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile.
What is the SMILES notation for (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile?
The canonical SMILES for (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile is COc1ccc(CCCNCCC[C@@](C#N)(C(C)=O)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile?
The InChIKey is MZTOLTNCZVGBJX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N2O3/c1-19(27)24(18-25,21-10-5-4-6-11-21)14-8-16-26-15-7-9-20-12-13-22(28-2)23(17-20)29-3/h4-6,10-13,17,26H,7-9,14-16H2,1-3H3/t24-/m1/s1.
What are the key properties of (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile?
(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile has a molecular weight of 394.52 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile is sourced from PubChem (CID 139909933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).