5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C25H29N3O4 — CID 135995997

IUPAC5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCC4CCCCC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H29N3O4/c1-31-19-10-5-9-18(15-19)16-26-25(30)23-27-20-11-6-12-21(22(20)24(29)28-23)32-14-13-17-7-3-2-4-8-17/h5-6,9-12,15,17H,2-4,7-8,13-14,16H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyRPWSTFIWKPQTIS-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.21
Rot. Bonds8

About 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135995997) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135995997
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCC4CCCCC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H29N3O4/c1-31-19-10-5-9-18(15-19)16-26-25(30)23-27-20-11-6-12-21(22(20)24(29)28-23)32-14-13-17-7-3-2-4-8-17/h5-6,9-12,15,17H,2-4,7-8,13-14,16H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyRPWSTFIWKPQTIS-UHFFFAOYSA-N
XLogP4.21
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135995997) is 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(OCCC4CCCCC4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is RPWSTFIWKPQTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-19-10-5-9-18(15-19)16-26-25(30)23-27-20-11-6-12-21(22(20)24(29)28-23)32-14-13-17-7-3-2-4-8-17/h5-6,9-12,15,17H,2-4,7-8,13-14,16H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135995997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).