2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one

C23H33ClN4O3 — CID 42714549

IUPAC2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(C(C)N2CCN(C(=O)C(C)(C)CCl)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C23H33ClN4O3/c1-16-14-26(10-11-27(16)22(30)23(3,4)15-24)17(2)20-25-19-9-7-6-8-18(19)21(29)28(20)12-13-31-5/h6-9,16-17H,10-15H2,1-5H3
InChIKeyNZWTWNVGNOLGNF-UHFFFAOYSA-N
MW449.00 g/mol
LogP2.90
Rot. Bonds7

About 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one

2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 42714549) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID42714549
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(C(C)N2CCN(C(=O)C(C)(C)CCl)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C23H33ClN4O3/c1-16-14-26(10-11-27(16)22(30)23(3,4)15-24)17(2)20-25-19-9-7-6-8-18(19)21(29)28(20)12-13-31-5/h6-9,16-17H,10-15H2,1-5H3
InChIKeyNZWTWNVGNOLGNF-UHFFFAOYSA-N
XLogP2.90
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630
methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
CID 42725675
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634556
N-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 7347422
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42714334
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42713779
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3971646
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703
N-(3-methoxyphenyl)-2-methyl-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714681
2-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634948

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 42714549) is 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(C(C)N2CCN(C(=O)C(C)(C)CCl)C(C)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is NZWTWNVGNOLGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c1-16-14-26(10-11-27(16)22(30)23(3,4)15-24)17(2)20-25-19-9-7-6-8-18(19)21(29)28(20)12-13-31-5/h6-9,16-17H,10-15H2,1-5H3.
What are the key properties of 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 449.00 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-chloro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 42714549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).