3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one

C31H34N4O3 — CID 42714912

IUPAC3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)COCc2ccccc2)CC1
InChIInChI=1S/C31H34N4O3/c1-2-28(33-17-19-34(20-18-33)29(36)23-38-22-25-13-7-4-8-14-25)30-32-27-16-10-9-15-26(27)31(37)35(30)21-24-11-5-3-6-12-24/h3-16,28H,2,17-23H2,1H3
InChIKeyJYBNPSDEGFMUKZ-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.26
Rot. Bonds9

About 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one

3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one (PubChem CID 42714912) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
PubChem CID42714912
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)COCc2ccccc2)CC1
InChIInChI=1S/C31H34N4O3/c1-2-28(33-17-19-34(20-18-33)29(36)23-38-22-25-13-7-4-8-14-25)30-32-27-16-10-9-15-26(27)31(37)35(30)21-24-11-5-3-6-12-24/h3-16,28H,2,17-23H2,1H3
InChIKeyJYBNPSDEGFMUKZ-UHFFFAOYSA-N
XLogP4.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
3-(2-methoxyethyl)-2-[1-(4-propanoylpiperazin-1-yl)propyl]quinazolin-4-one
CID 42714988
2-[1-[4-(2,2-dichloroacetyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715229
3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 42715002
2-[1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
CID 42714771
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
CID 42714917
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42714950
3-ethyl-2-(1-piperazin-1-ylpropyl)quinazolin-4-one
CID 3400950
4-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperazine-1-carboxamide
CID 10029002
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
CID 10216586
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-phenylmethoxyacetamide
CID 42712126

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one (CID 42714912) is 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)COCc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one?
The InChIKey is JYBNPSDEGFMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-2-28(33-17-19-34(20-18-33)29(36)23-38-22-25-13-7-4-8-14-25)30-32-27-16-10-9-15-26(27)31(37)35(30)21-24-11-5-3-6-12-24/h3-16,28H,2,17-23H2,1H3.
What are the key properties of 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one?
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one has a molecular weight of 510.64 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 42714912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).