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

C25H35N3O2 — CID 127034170

IUPAC[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1C)N2C
InChIInChI=1S/C25H35N3O2/c1-5-6-7-8-11-16-26-25(29)30-21-14-15-23-20(17-21)18-27(3)24(28(23)4)22-13-10-9-12-19(22)2/h9-10,12-15,17,24H,5-8,11,16,18H2,1-4H3,(H,26,29)
InChIKeyRQOKFPUUYQITDH-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.63
Rot. Bonds8

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

[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate (PubChem CID 127034170) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
PubChem CID127034170
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1C)N2C
InChIInChI=1S/C25H35N3O2/c1-5-6-7-8-11-16-26-25(29)30-21-14-15-23-20(17-21)18-27(3)24(28(23)4)22-13-10-9-12-19(22)2/h9-10,12-15,17,24H,5-8,11,16,18H2,1-4H3,(H,26,29)
InChIKeyRQOKFPUUYQITDH-UHFFFAOYSA-N
XLogP5.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate
CID 155523624
(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate
CID 177256153
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexyl]carbamate
CID 166633908
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
dibenzofuran-2-yl N-hexylcarbamate
CID 15229767
quinolin-6-yl N-hexylcarbamate
CID 11587138
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
[4-(dimethylamino)-3-phenylphenyl] N-hexylcarbamate
CID 146404459
(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate
CID 118710747
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
CID 15751376

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
The IUPAC name of [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate (CID 127034170) is [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate.
What is the SMILES notation for [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
The canonical SMILES for [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1C)N2C.
What is the InChIKey of [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
The InChIKey is RQOKFPUUYQITDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-5-6-7-8-11-16-26-25(29)30-21-14-15-23-20(17-21)18-27(3)24(28(23)4)22-13-10-9-12-19(22)2/h9-10,12-15,17,24H,5-8,11,16,18H2,1-4H3,(H,26,29).
What are the key properties of [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate?
[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate has a molecular weight of 409.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate is sourced from PubChem (CID 127034170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).