3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C31H39N4O6+ — CID 75185626

IUPAC3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)C3C=CC=CC3=[N+](CC(=O)NCCC3=CCCCC3)C2=O)cc1OC
InChIInChI=1S/C31H38N4O6/c1-40-26-13-12-23(20-27(26)41-2)15-18-32-28(36)16-19-34-30(38)24-10-6-7-11-25(24)35(31(34)39)21-29(37)33-17-14-22-8-4-3-5-9-22/h6-8,10-13,20,24H,3-5,9,14-19,21H2,1-2H3,(H-,32,33,36,37)/p+1
InChIKeyKKHWESOXSASLGL-UHFFFAOYSA-O
MW563.68 g/mol
LogP2.92
Rot. Bonds13

About 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 75185626) has the molecular formula C31H39N4O6+ and a molecular weight of 563.68 g/mol. Its IUPAC name is 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID75185626
Molecular FormulaC31H39N4O6+
Molecular Weight563.68 g/mol
Exact Mass563.29
IUPAC Name3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)C3C=CC=CC3=[N+](CC(=O)NCCC3=CCCCC3)C2=O)cc1OC
InChIInChI=1S/C31H38N4O6/c1-40-26-13-12-23(20-27(26)41-2)15-18-32-28(36)16-19-34-30(38)24-10-6-7-11-25(24)35(31(34)39)21-29(37)33-17-14-22-8-4-3-5-9-22/h6-8,10-13,20,24H,3-5,9,14-19,21H2,1-2H3,(H-,32,33,36,37)/p+1
InChIKeyKKHWESOXSASLGL-UHFFFAOYSA-O
XLogP2.92
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 73327009
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113159656
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide
CID 73326985
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 26054504
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 75185626) is 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCN2C(=O)C3C=CC=CC3=[N+](CC(=O)NCCC3=CCCCC3)C2=O)cc1OC.
What is the InChIKey of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is KKHWESOXSASLGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38N4O6/c1-40-26-13-12-23(20-27(26)41-2)15-18-32-28(36)16-19-34-30(38)24-10-6-7-11-25(24)35(31(34)39)21-29(37)33-17-14-22-8-4-3-5-9-22/h6-8,10-13,20,24H,3-5,9,14-19,21H2,1-2H3,(H-,32,33,36,37)/p+1.
What are the key properties of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 563.68 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 75185626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).