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

C25H35N4O4+ — CID 75185757

IUPACN-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide
SMILESCCCCNC(=O)CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C25H34N4O4/c1-2-3-15-26-22(30)14-17-28-24(32)20-11-7-8-12-21(20)29(25(28)33)18-23(31)27-16-13-19-9-5-4-6-10-19/h7-9,11-12,20H,2-6,10,13-18H2,1H3,(H-,26,27,30,31)/p+1
InChIKeyPUMHLPJDLNUEOH-UHFFFAOYSA-O
MW455.58 g/mol
LogP2.46
Rot. Bonds11

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

N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide (PubChem CID 75185757) has the molecular formula C25H35N4O4+ and a molecular weight of 455.58 g/mol. Its IUPAC name is N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide
PubChem CID75185757
Molecular FormulaC25H35N4O4+
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC NameN-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide
SMILESCCCCNC(=O)CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C25H34N4O4/c1-2-3-15-26-22(30)14-17-28-24(32)20-11-7-8-12-21(20)29(25(28)33)18-23(31)27-16-13-19-9-5-4-6-10-19/h7-9,11-12,20H,2-6,10,13-18H2,1H3,(H-,26,27,30,31)/p+1
InChIKeyPUMHLPJDLNUEOH-UHFFFAOYSA-O
XLogP2.46
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide?
The IUPAC name of N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide (CID 75185757) is N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide.
What is the SMILES notation for N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide?
The canonical SMILES for N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide is CCCCNC(=O)CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NCCC2=CCCCC2)C1=O.
What is the InChIKey of N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide?
The InChIKey is PUMHLPJDLNUEOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N4O4/c1-2-3-15-26-22(30)14-17-28-24(32)20-11-7-8-12-21(20)29(25(28)33)18-23(31)27-16-13-19-9-5-4-6-10-19/h7-9,11-12,20H,2-6,10,13-18H2,1H3,(H-,26,27,30,31)/p+1.
What are the key properties of N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide?
N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide has a molecular weight of 455.58 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]propanamide is sourced from PubChem (CID 75185757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).