4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C25H31N5O3 — CID 42714334

IUPAC4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCOCCn1c(C(C)N2CCN(C(=O)Nc3cccc(C)c3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C25H31N5O3/c1-18-7-6-8-20(17-18)26-25(32)29-13-11-28(12-14-29)19(2)23-27-22-10-5-4-9-21(22)24(31)30(23)15-16-33-3/h4-10,17,19H,11-16H2,1-3H3,(H,26,32)
InChIKeyMLCZYBACNONYDQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.26
Rot. Bonds6

About 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42714334) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42714334
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCOCCn1c(C(C)N2CCN(C(=O)Nc3cccc(C)c3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C25H31N5O3/c1-18-7-6-8-20(17-18)26-25(32)29-13-11-28(12-14-29)19(2)23-27-22-10-5-4-9-21(22)24(31)30(23)15-16-33-3/h4-10,17,19H,11-16H2,1-3H3,(H,26,32)
InChIKeyMLCZYBACNONYDQ-UHFFFAOYSA-N
XLogP3.26
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 7296975
N-(4-bromophenyl)-4-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714297
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 42717545
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methylphenyl)urea
CID 7217124
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42719605
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
3-(2-methoxyethyl)-2-[1-(4-propanoylpiperazin-1-yl)propyl]quinazolin-4-one
CID 42714988
1-[2,6-di(propan-2-yl)phenyl]-3-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 4032310
4-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-N-phenylpiperazine-1-carboxamide
CID 42714842
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
CID 7261145
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42714334) is 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide is COCCn1c(C(C)N2CCN(C(=O)Nc3cccc(C)c3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is MLCZYBACNONYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18-7-6-8-20(17-18)26-25(32)29-13-11-28(12-14-29)19(2)23-27-22-10-5-4-9-21(22)24(31)30(23)15-16-33-3/h4-10,17,19H,11-16H2,1-3H3,(H,26,32).
What are the key properties of 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42714334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).