N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide

C26H32ClN3O2 — CID 42720427

IUPACN-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
SMILESCCCCCN(C(=O)CCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C26H32ClN3O2/c1-5-7-10-17-29(24(31)12-6-2)19(4)25-28-22-15-9-8-13-20(22)26(32)30(25)23-16-11-14-21(27)18(23)3/h8-9,11,13-16,19H,5-7,10,12,17H2,1-4H3
InChIKeyUGGXNVSCMASVHX-UHFFFAOYSA-N
MW454.01 g/mol
LogP6.23
Rot. Bonds9

About N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide

N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide (PubChem CID 42720427) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
PubChem CID42720427
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC NameN-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
SMILESCCCCCN(C(=O)CCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C26H32ClN3O2/c1-5-7-10-17-29(24(31)12-6-2)19(4)25-28-22-15-9-8-13-20(22)26(32)30(25)23-16-11-14-21(27)18(23)3/h8-9,11,13-16,19H,5-7,10,12,17H2,1-4H3
InChIKeyUGGXNVSCMASVHX-UHFFFAOYSA-N
XLogP6.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate
CID 3917879
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide
CID 3513014
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42721421
3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42720447
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
CID 42720429
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42722529
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42721056
N-butyl-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42722498
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide
CID 42657616
N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 42657642
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide?
The IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide (CID 42720427) is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide.
What is the SMILES notation for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide?
The canonical SMILES for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide is CCCCCN(C(=O)CCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.
What is the InChIKey of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide?
The InChIKey is UGGXNVSCMASVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-5-7-10-17-29(24(31)12-6-2)19(4)25-28-22-15-9-8-13-20(22)26(32)30(25)23-16-11-14-21(27)18(23)3/h8-9,11,13-16,19H,5-7,10,12,17H2,1-4H3.
What are the key properties of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide?
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide has a molecular weight of 454.01 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide is sourced from PubChem (CID 42720427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).