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

C24H28ClN3O2 — CID 4559937

IUPAC2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESCc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)CCl)nc2ccccc2c1=O
InChIInChI=1S/C24H28ClN3O2/c1-16(2)13-14-27(22(29)15-25)18(4)23-26-20-11-7-6-10-19(20)24(30)28(23)21-12-8-5-9-17(21)3/h5-12,16,18H,13-15H2,1-4H3
InChIKeyJXAFLNVKDPWNOG-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.87
Rot. Bonds7

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

2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 4559937) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
PubChem CID4559937
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESCc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)CCl)nc2ccccc2c1=O
InChIInChI=1S/C24H28ClN3O2/c1-16(2)13-14-27(22(29)15-25)18(4)23-26-20-11-7-6-10-19(20)24(30)28(23)21-12-8-5-9-17(21)3/h5-12,16,18H,13-15H2,1-4H3
InChIKeyJXAFLNVKDPWNOG-UHFFFAOYSA-N
XLogP4.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42718336
N,3-dimethyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42718190
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)hexanamide
CID 3513014
N-[1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42719639
N-butyl-2-methyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718979
2,2-dichloro-N-methyl-N-[(1S)-1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 7283482
N-[1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclopentanecarboxamide
CID 42719916
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42716765
1-ethyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718248
2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
CID 5108411
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
2-methyl-N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42718091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 4559937) is 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is Cc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)CCl)nc2ccccc2c1=O.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The InChIKey is JXAFLNVKDPWNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-16(2)13-14-27(22(29)15-25)18(4)23-26-20-11-7-6-10-19(20)24(30)28(23)21-12-8-5-9-17(21)3/h5-12,16,18H,13-15H2,1-4H3.
What are the key properties of 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 425.96 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 4559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).