3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide

C27H35N5O2 — CID 39303958

IUPAC3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)CCn3cnc4c(C)cccc4c3=O)CC2)c1
InChIInChI=1S/C27H35N5O2/c1-21-7-5-9-23(19-21)31-17-15-30(16-18-31)13-4-3-12-28-25(33)11-14-32-20-29-26-22(2)8-6-10-24(26)27(32)34/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,28,33)
InChIKeyJQMMYCDCFDIVST-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.12
Rot. Bonds9

About 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide

3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide (PubChem CID 39303958) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide.

Molecular Properties

Compound Name3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
PubChem CID39303958
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)CCn3cnc4c(C)cccc4c3=O)CC2)c1
InChIInChI=1S/C27H35N5O2/c1-21-7-5-9-23(19-21)31-17-15-30(16-18-31)13-4-3-12-28-25(33)11-14-32-20-29-26-22(2)8-6-10-24(26)27(32)34/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,28,33)
InChIKeyJQMMYCDCFDIVST-UHFFFAOYSA-N
XLogP3.12
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 39394609
3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446827
3-(8-methyl-4-oxoquinazolin-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 51272641
4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
CID 46448458
3-(2,3-dimethylphenoxy)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 55624420
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 55788086
N-[4-(4-methylpiperazin-1-yl)butyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 55656687
3-(8-methyl-4-oxoquinazolin-3-yl)-N-(3-phenylmethoxypropyl)propanamide
CID 24682780
N-[3-[4-(dimethylamino)phenyl]propyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 55619017
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
N-benzyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109018781

Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide?
The IUPAC name of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide (CID 39303958) is 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide.
What is the SMILES notation for 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide?
The canonical SMILES for 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide is Cc1cccc(N2CCN(CCCCNC(=O)CCn3cnc4c(C)cccc4c3=O)CC2)c1.
What is the InChIKey of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide?
The InChIKey is JQMMYCDCFDIVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-21-7-5-9-23(19-21)31-17-15-30(16-18-31)13-4-3-12-28-25(33)11-14-32-20-29-26-22(2)8-6-10-24(26)27(32)34/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,28,33).
What are the key properties of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide?
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide has a molecular weight of 461.61 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide is sourced from PubChem (CID 39303958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).