N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide

C34H48ClN3O3 — CID 42657545

IUPACN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCC(C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C34H48ClN3O3/c1-6-7-8-9-10-11-12-13-14-15-32(39)37(23-22-25(2)3)26(4)33-36-31-24-27(35)16-21-30(31)34(40)38(33)28-17-19-29(41-5)20-18-28/h16-21,24-26H,6-15,22-23H2,1-5H3
InChIKeyBSRGDQRMRWTSIB-UHFFFAOYSA-N
MW582.23 g/mol
LogP8.90
Rot. Bonds17

About N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide

N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide (PubChem CID 42657545) has the molecular formula C34H48ClN3O3 and a molecular weight of 582.23 g/mol. Its IUPAC name is N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide.

Molecular Properties

Compound NameN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
PubChem CID42657545
Molecular FormulaC34H48ClN3O3
Molecular Weight582.23 g/mol
Exact Mass581.34
IUPAC NameN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCC(C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C34H48ClN3O3/c1-6-7-8-9-10-11-12-13-14-15-32(39)37(23-22-25(2)3)26(4)33-36-31-24-27(35)16-21-30(31)34(40)38(33)28-17-19-29(41-5)20-18-28/h16-21,24-26H,6-15,22-23H2,1-5H3
InChIKeyBSRGDQRMRWTSIB-UHFFFAOYSA-N
XLogP8.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.23
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
CID 42718493
2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
CID 3986213
4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 5106854
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]octanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]tridecanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]tridecanamide
CID 162257423
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide
CID 5030431
N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide
CID 3413058
2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
CID 5108411
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)nonanamide
CID 42727899
1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 3416356
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42717939
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)hexanamide
CID 42728261

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide?
The IUPAC name of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide (CID 42657545) is N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide.
What is the SMILES notation for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide?
The canonical SMILES for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide is CCCCCCCCCCCC(=O)N(CCC(C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide?
The InChIKey is BSRGDQRMRWTSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN3O3/c1-6-7-8-9-10-11-12-13-14-15-32(39)37(23-22-25(2)3)26(4)33-36-31-24-27(35)16-21-30(31)34(40)38(33)28-17-19-29(41-5)20-18-28/h16-21,24-26H,6-15,22-23H2,1-5H3.
What are the key properties of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide?
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide has a molecular weight of 582.23 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide is sourced from PubChem (CID 42657545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).