(1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate

C24H33N3O2 — CID 127031337

IUPAC(1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1)N2C
InChIInChI=1S/C24H33N3O2/c1-4-5-6-7-11-16-25-24(28)29-21-14-15-22-20(17-21)18-26(2)23(27(22)3)19-12-9-8-10-13-19/h8-10,12-15,17,23H,4-7,11,16,18H2,1-3H3,(H,25,28)
InChIKeyBSXKOKTVXBSLTC-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.33
Rot. Bonds8

About (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate

(1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate (PubChem CID 127031337) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
PubChem CID127031337
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1)N2C
InChIInChI=1S/C24H33N3O2/c1-4-5-6-7-11-16-25-24(28)29-21-14-15-22-20(17-21)18-26(2)23(27(22)3)19-12-9-8-10-13-19/h8-10,12-15,17,23H,4-7,11,16,18H2,1-3H3,(H,25,28)
InChIKeyBSXKOKTVXBSLTC-UHFFFAOYSA-N
XLogP5.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
The IUPAC name of (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate (CID 127031337) is (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate.
What is the SMILES notation for (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
The canonical SMILES for (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1)N2C.
What is the InChIKey of (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
The InChIKey is BSXKOKTVXBSLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-4-5-6-7-11-16-25-24(28)29-21-14-15-22-20(17-21)18-26(2)23(27(22)3)19-12-9-8-10-13-19/h8-10,12-15,17,23H,4-7,11,16,18H2,1-3H3,(H,25,28).
What are the key properties of (1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
(1,3-dimethyl-2-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate has a molecular weight of 395.55 g/mol, XLogP of 5.33, 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-phenyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate is sourced from PubChem (CID 127031337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).