2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide

C16H23N3O2 — CID 106788123

IUPAC2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C16H23N3O2/c1-5-8-19(12-16(20)18(2)3)11-13-6-7-14(10-17)15(9-13)21-4/h6-7,9H,5,8,11-12H2,1-4H3
InChIKeyHVZFKCSWTFQBIG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.87
Rot. Bonds7

About 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide

2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide (PubChem CID 106788123) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
PubChem CID106788123
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C16H23N3O2/c1-5-8-19(12-16(20)18(2)3)11-13-6-7-14(10-17)15(9-13)21-4/h6-7,9H,5,8,11-12H2,1-4H3
InChIKeyHVZFKCSWTFQBIG-UHFFFAOYSA-N
XLogP1.87
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
2-[(3-cyano-4-methoxyphenyl)methyl-propylamino]-N-methylacetamide
CID 65343735
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
2-[ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 82978813
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 106788145
2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106792877
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide (CID 106788123) is 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide?
The InChIKey is HVZFKCSWTFQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-8-19(12-16(20)18(2)3)11-13-6-7-14(10-17)15(9-13)21-4/h6-7,9H,5,8,11-12H2,1-4H3.
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide?
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide has a molecular weight of 289.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 106788123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).