4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine

C29H38N4O2 — CID 142229164

IUPAC4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine
SMILESCCC1CCC(CNC(=O)c2ccc(C(C)=O)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C18H25NO2.C11H13N3/c1-3-14-4-6-15(7-5-14)12-19-18(21)17-10-8-16(9-11-17)13(2)20;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h8-11,14-15H,3-7,12H2,1-2H3,(H,19,21);4-7H,1-3H3
InChIKeyRSPYGBQFXVNZGD-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.84
Rot. Bonds6

About 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine

4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142229164) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine
PubChem CID142229164
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine
SMILESCCC1CCC(CNC(=O)c2ccc(C(C)=O)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C18H25NO2.C11H13N3/c1-3-14-4-6-15(7-5-14)12-19-18(21)17-10-8-16(9-11-17)13(2)20;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h8-11,14-15H,3-7,12H2,1-2H3,(H,19,21);4-7H,1-3H3
InChIKeyRSPYGBQFXVNZGD-UHFFFAOYSA-N
XLogP5.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine (CID 142229164) is 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine is CCC1CCC(CNC(=O)c2ccc(C(C)=O)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is RSPYGBQFXVNZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.C11H13N3/c1-3-14-4-6-15(7-5-14)12-19-18(21)17-10-8-16(9-11-17)13(2)20;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h8-11,14-15H,3-7,12H2,1-2H3,(H,19,21);4-7H,1-3H3.
What are the key properties of 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine?
4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 474.65 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142229164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).