N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide

C28H35N4O4+ — CID 74824636

IUPACN-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide
SMILESCCCCNC(=O)Cc1ccc(N2C(=O)C3C=CC=CC3=[N+](CC(=O)NC3CCCCC3)C2=O)cc1
InChIInChI=1S/C28H34N4O4/c1-2-3-17-29-25(33)18-20-13-15-22(16-14-20)32-27(35)23-11-7-8-12-24(23)31(28(32)36)19-26(34)30-21-9-5-4-6-10-21/h7-8,11-16,21,23H,2-6,9-10,17-19H2,1H3,(H-,29,30,33,34)/p+1
InChIKeyTWZDGFRODCQGMS-UHFFFAOYSA-O
MW491.61 g/mol
LogP3.26
Rot. Bonds9

About N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide

N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide (PubChem CID 74824636) has the molecular formula C28H35N4O4+ and a molecular weight of 491.61 g/mol. Its IUPAC name is N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide
PubChem CID74824636
Molecular FormulaC28H35N4O4+
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC NameN-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide
SMILESCCCCNC(=O)Cc1ccc(N2C(=O)C3C=CC=CC3=[N+](CC(=O)NC3CCCCC3)C2=O)cc1
InChIInChI=1S/C28H34N4O4/c1-2-3-17-29-25(33)18-20-13-15-22(16-14-20)32-27(35)23-11-7-8-12-24(23)31(28(32)36)19-26(34)30-21-9-5-4-6-10-21/h7-8,11-16,21,23H,2-6,9-10,17-19H2,1H3,(H-,29,30,33,34)/p+1
InChIKeyTWZDGFRODCQGMS-UHFFFAOYSA-O
XLogP3.26
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide?
The IUPAC name of N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide (CID 74824636) is N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide?
The canonical SMILES for N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide is CCCCNC(=O)Cc1ccc(N2C(=O)C3C=CC=CC3=[N+](CC(=O)NC3CCCCC3)C2=O)cc1.
What is the InChIKey of N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide?
The InChIKey is TWZDGFRODCQGMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N4O4/c1-2-3-17-29-25(33)18-20-13-15-22(16-14-20)32-27(35)23-11-7-8-12-24(23)31(28(32)36)19-26(34)30-21-9-5-4-6-10-21/h7-8,11-16,21,23H,2-6,9-10,17-19H2,1H3,(H-,29,30,33,34)/p+1.
What are the key properties of N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide?
N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide has a molecular weight of 491.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide is sourced from PubChem (CID 74824636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).