[2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate

C25H35N3O3 — CID 127034172

IUPAC[2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc(OC)c1)N2C
InChIInChI=1S/C25H35N3O3/c1-5-6-7-8-9-15-26-25(29)31-22-13-14-23-20(17-22)18-27(2)24(28(23)3)19-11-10-12-21(16-19)30-4/h10-14,16-17,24H,5-9,15,18H2,1-4H3,(H,26,29)
InChIKeyBORQKBAQWORZCV-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.33
Rot. Bonds9

About [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate

[2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate (PubChem CID 127034172) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
PubChem CID127034172
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name[2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc(OC)c1)N2C
InChIInChI=1S/C25H35N3O3/c1-5-6-7-8-9-15-26-25(29)31-22-13-14-23-20(17-22)18-27(2)24(28(23)3)19-11-10-12-21(16-19)30-4/h10-14,16-17,24H,5-9,15,18H2,1-4H3,(H,26,29)
InChIKeyBORQKBAQWORZCV-UHFFFAOYSA-N
XLogP5.33
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate (CID 127034172) is [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc(OC)c1)N2C.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
The InChIKey is BORQKBAQWORZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-6-7-8-9-15-26-25(29)31-22-13-14-23-20(17-22)18-27(2)24(28(23)3)19-11-10-12-21(16-19)30-4/h10-14,16-17,24H,5-9,15,18H2,1-4H3,(H,26,29).
What are the key properties of [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
[2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate has a molecular weight of 425.57 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-dimethyl-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate is sourced from PubChem (CID 127034172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).