1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

C28H38N4O3 — CID 42716709

IUPAC1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
SMILESCCCCN(C(=O)NC(C)(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C28H38N4O3/c1-7-10-19-31(27(34)30-28(4,5)6)24(8-2)25-29-23-14-12-11-13-22(23)26(33)32(25)20-15-17-21(18-16-20)35-9-3/h11-18,24H,7-10,19H2,1-6H3,(H,30,34)
InChIKeyBRDVQQZRTOCCFQ-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.85
Rot. Bonds9

About 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (PubChem CID 42716709) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

Molecular Properties

Compound Name1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
PubChem CID42716709
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
SMILESCCCCN(C(=O)NC(C)(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C28H38N4O3/c1-7-10-19-31(27(34)30-28(4,5)6)24(8-2)25-29-23-14-12-11-13-22(23)26(33)32(25)20-15-17-21(18-16-20)35-9-3/h11-18,24H,7-10,19H2,1-6H3,(H,30,34)
InChIKeyBRDVQQZRTOCCFQ-UHFFFAOYSA-N
XLogP5.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea with MolForge

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Related Compounds

3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 5131817
3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718843
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 42728547
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)hexanamide
CID 42728546
3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 3497094
1-butyl-3-(2-methylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716190
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
CID 3962561
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
CID 42719856
4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methoxyethyl)benzamide
CID 42716637
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea
CID 4215387

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The IUPAC name of 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (CID 42716709) is 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.
What is the SMILES notation for 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The canonical SMILES for 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is CCCCN(C(=O)NC(C)(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The InChIKey is BRDVQQZRTOCCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-7-10-19-31(27(34)30-28(4,5)6)24(8-2)25-29-23-14-12-11-13-22(23)26(33)32(25)20-15-17-21(18-16-20)35-9-3/h11-18,24H,7-10,19H2,1-6H3,(H,30,34).
What are the key properties of 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea has a molecular weight of 478.64 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is sourced from PubChem (CID 42716709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).