4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide

C22H31N5O3 — CID 135974265

IUPAC4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C22H31N5O3/c1-2-27(15-19-25-18-12-7-6-11-17(18)21(29)26-19)20(28)13-8-14-23-22(30)24-16-9-4-3-5-10-16/h6-7,11-12,16H,2-5,8-10,13-15H2,1H3,(H2,23,24,30)(H,25,26,29)
InChIKeyZOXCXXMYAAAEOK-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.68
Rot. Bonds8

About 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide

4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide (PubChem CID 135974265) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
PubChem CID135974265
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C22H31N5O3/c1-2-27(15-19-25-18-12-7-6-11-17(18)21(29)26-19)20(28)13-8-14-23-22(30)24-16-9-4-3-5-10-16/h6-7,11-12,16H,2-5,8-10,13-15H2,1H3,(H2,23,24,30)(H,25,26,29)
InChIKeyZOXCXXMYAAAEOK-UHFFFAOYSA-N
XLogP2.68
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide with MolForge

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Related Compounds

3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789332
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821063
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789186
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
4-amino-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 137100232
N-(cyclopentylcarbamoyl)-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135809308
2-acetamido-2-cyclopentyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137315315
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-2-carboxamide
CID 137118075
N-ethyl-2-(1-hydroxycyclopentyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136821194
N-ethyl-3-(3-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821067
1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 137125066
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 137036977

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide (CID 135974265) is 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCNC(=O)NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
The InChIKey is ZOXCXXMYAAAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-2-27(15-19-25-18-12-7-6-11-17(18)21(29)26-19)20(28)13-8-14-23-22(30)24-16-9-4-3-5-10-16/h6-7,11-12,16H,2-5,8-10,13-15H2,1H3,(H2,23,24,30)(H,25,26,29).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide has a molecular weight of 413.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide is sourced from PubChem (CID 135974265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).