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

C26H37N3O2 — CID 127032754

IUPAC(1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(CCC)C(c1ccccc1)N2C
InChIInChI=1S/C26H37N3O2/c1-4-6-7-8-12-17-27-26(30)31-23-15-16-24-22(19-23)20-29(18-5-2)25(28(24)3)21-13-10-9-11-14-21/h9-11,13-16,19,25H,4-8,12,17-18,20H2,1-3H3,(H,27,30)
InChIKeyJUFKVGQVYYEUTE-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.11
Rot. Bonds10

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

(1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate (PubChem CID 127032754) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
PubChem CID127032754
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN(CCC)C(c1ccccc1)N2C
InChIInChI=1S/C26H37N3O2/c1-4-6-7-8-12-17-27-26(30)31-23-15-16-24-22(19-23)20-29(18-5-2)25(28(24)3)21-13-10-9-11-14-21/h9-11,13-16,19,25H,4-8,12,17-18,20H2,1-3H3,(H,27,30)
InChIKeyJUFKVGQVYYEUTE-UHFFFAOYSA-N
XLogP6.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.11
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-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
The IUPAC name of (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate (CID 127032754) is (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate.
What is the SMILES notation for (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
The canonical SMILES for (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN(CCC)C(c1ccccc1)N2C.
What is the InChIKey of (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
The InChIKey is JUFKVGQVYYEUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-4-6-7-8-12-17-27-26(30)31-23-15-16-24-22(19-23)20-29(18-5-2)25(28(24)3)21-13-10-9-11-14-21/h9-11,13-16,19,25H,4-8,12,17-18,20H2,1-3H3,(H,27,30).
What are the key properties of (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate?
(1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate has a molecular weight of 423.60 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-phenyl-3-propyl-2,4-dihydroquinazolin-6-yl) N-heptylcarbamate is sourced from PubChem (CID 127032754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).