4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide

C29H30ClN3O3 — CID 5196601

IUPAC4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
SMILESCCOc1ccc(-n2c(C(C)N(CC(C)C)C(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30ClN3O3/c1-5-36-24-16-14-23(15-17-24)33-27(31-26-9-7-6-8-25(26)29(33)35)20(4)32(18-19(2)3)28(34)21-10-12-22(30)13-11-21/h6-17,19-20H,5,18H2,1-4H3
InChIKeyZTBNYUJLDTZFSO-UHFFFAOYSA-N
MW504.03 g/mol
LogP6.30
Rot. Bonds8

About 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide

4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide (PubChem CID 5196601) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
PubChem CID5196601
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
SMILESCCOc1ccc(-n2c(C(C)N(CC(C)C)C(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30ClN3O3/c1-5-36-24-16-14-23(15-17-24)33-27(31-26-9-7-6-8-25(26)29(33)35)20(4)32(18-19(2)3)28(34)21-10-12-22(30)13-11-21/h6-17,19-20H,5,18H2,1-4H3
InChIKeyZTBNYUJLDTZFSO-UHFFFAOYSA-N
XLogP6.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42721500
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42721522
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 42721505
4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 4312468
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42711344
2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide
CID 42721670
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 42715967
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42721528
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylfuran-2-carboxamide
CID 42721625
4-butyl-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 42657450

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide (CID 5196601) is 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide is CCOc1ccc(-n2c(C(C)N(CC(C)C)C(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is ZTBNYUJLDTZFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-5-36-24-16-14-23(15-17-24)33-27(31-26-9-7-6-8-25(26)29(33)35)20(4)32(18-19(2)3)28(34)21-10-12-22(30)13-11-21/h6-17,19-20H,5,18H2,1-4H3.
What are the key properties of 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide?
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 504.03 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5196601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).