4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile

C20H22N2O3 — CID 133456160

IUPAC4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C)c(C(C)Nc2cc(C(C)=O)ccc2C#N)cc1OC
InChIInChI=1S/C20H22N2O3/c1-12-8-19(24-4)20(25-5)10-17(12)13(2)22-18-9-15(14(3)23)6-7-16(18)11-21/h6-10,13,22H,1-5H3
InChIKeyOKSAMWHNFVCLMK-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.26
Rot. Bonds6

About 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile

4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile (PubChem CID 133456160) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile
PubChem CID133456160
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C)c(C(C)Nc2cc(C(C)=O)ccc2C#N)cc1OC
InChIInChI=1S/C20H22N2O3/c1-12-8-19(24-4)20(25-5)10-17(12)13(2)22-18-9-15(14(3)23)6-7-16(18)11-21/h6-10,13,22H,1-5H3
InChIKeyOKSAMWHNFVCLMK-UHFFFAOYSA-N
XLogP4.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
CID 133328227
4-acetyl-2-[1-(2-methylphenyl)propan-2-ylamino]benzonitrile
CID 133456917
2-[1-(2,4,5-trimethylphenyl)ethylamino]benzonitrile
CID 43110526
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133456502
4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 133456273
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-methylpropanamide
CID 46485721
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 46465379
3,4-dichloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]benzamide
CID 46485734
4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile
CID 133456691
4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133457824

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile (CID 133456160) is 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile is COc1cc(C)c(C(C)Nc2cc(C(C)=O)ccc2C#N)cc1OC.
What is the InChIKey of 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile?
The InChIKey is OKSAMWHNFVCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-8-19(24-4)20(25-5)10-17(12)13(2)22-18-9-15(14(3)23)6-7-16(18)11-21/h6-10,13,22H,1-5H3.
What are the key properties of 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile?
4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133456160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).