3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

C29H29N5O3 — CID 42721335

IUPAC3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)Nc1cccc(C#N)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C29H29N5O3/c1-4-17-33(29(36)31-22-10-8-9-21(18-22)19-30)20(3)27-32-26-12-7-6-11-25(26)28(35)34(27)23-13-15-24(16-14-23)37-5-2/h6-16,18,20H,4-5,17H2,1-3H3,(H,31,36)
InChIKeyBVDHTDGGGYOBKA-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.66
Rot. Bonds8

About 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea

3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (PubChem CID 42721335) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
PubChem CID42721335
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
SMILESCCCN(C(=O)Nc1cccc(C#N)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C29H29N5O3/c1-4-17-33(29(36)31-22-10-8-9-21(18-22)19-30)20(3)27-32-26-12-7-6-11-25(26)28(35)34(27)23-13-15-24(16-14-23)37-5-2/h6-16,18,20H,4-5,17H2,1-3H3,(H,31,36)
InChIKeyBVDHTDGGGYOBKA-UHFFFAOYSA-N
XLogP5.66
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4590923
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea
CID 42722054
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4660417
3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42717102
1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 3497094
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42723267
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715557
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)-1-propylurea
CID 3540139
3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42719714

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The IUPAC name of 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea (CID 42721335) is 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea.
What is the SMILES notation for 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The canonical SMILES for 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is CCCN(C(=O)Nc1cccc(C#N)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
The InChIKey is BVDHTDGGGYOBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-4-17-33(29(36)31-22-10-8-9-21(18-22)19-30)20(3)27-32-26-12-7-6-11-25(26)28(35)34(27)23-13-15-24(16-14-23)37-5-2/h6-16,18,20H,4-5,17H2,1-3H3,(H,31,36).
What are the key properties of 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea?
3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea has a molecular weight of 495.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 42721335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).