2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine

C31H43N3O3 — CID 142228406

IUPAC2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine
SMILESCC1CCC(CCC(C)Cc2ccccc2OCC(=O)O)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C20H30O3.C11H13N3/c1-15-7-10-17(11-8-15)12-9-16(2)13-18-5-3-4-6-19(18)23-14-20(21)22;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h3-6,15-17H,7-14H2,1-2H3,(H,21,22);4-7H,1-3H3
InChIKeyIGTINTPAKHYZDE-UHFFFAOYSA-N
MW505.70 g/mol
LogP6.94
Rot. Bonds9

About 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine

2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142228406) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine
PubChem CID142228406
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Name2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine
SMILESCC1CCC(CCC(C)Cc2ccccc2OCC(=O)O)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C20H30O3.C11H13N3/c1-15-7-10-17(11-8-15)12-9-16(2)13-18-5-3-4-6-19(18)23-14-20(21)22;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h3-6,15-17H,7-14H2,1-2H3,(H,21,22);4-7H,1-3H3
InChIKeyIGTINTPAKHYZDE-UHFFFAOYSA-N
XLogP6.94
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine (CID 142228406) is 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine is CC1CCC(CCC(C)Cc2ccccc2OCC(=O)O)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is IGTINTPAKHYZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.C11H13N3/c1-15-7-10-17(11-8-15)12-9-16(2)13-18-5-3-4-6-19(18)23-14-20(21)22;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h3-6,15-17H,7-14H2,1-2H3,(H,21,22);4-7H,1-3H3.
What are the key properties of 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine?
2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 505.70 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142228406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).