4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide

C21H29N3O4 — CID 22588201

IUPAC4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
SMILESCCOCCCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O4/c1-2-28-13-5-12-22-19(25)16-10-8-15(9-11-16)14-24-20(26)17-6-3-4-7-18(17)23-21(24)27/h3-4,6-7,15-16H,2,5,8-14H2,1H3,(H,22,25)(H,23,27)
InChIKeyMGJANJKQNVUQFY-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.04
Rot. Bonds8

About 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide

4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide (PubChem CID 22588201) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
PubChem CID22588201
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
SMILESCCOCCCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O4/c1-2-28-13-5-12-22-19(25)16-10-8-15(9-11-16)14-24-20(26)17-6-3-4-7-18(17)23-21(24)27/h3-4,6-7,15-16H,2,5,8-14H2,1H3,(H,22,25)(H,23,27)
InChIKeyMGJANJKQNVUQFY-UHFFFAOYSA-N
XLogP2.04
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide (CID 22588201) is 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide is CCOCCCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide?
The InChIKey is MGJANJKQNVUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-28-13-5-12-22-19(25)16-10-8-15(9-11-16)14-24-20(26)17-6-3-4-7-18(17)23-21(24)27/h3-4,6-7,15-16H,2,5,8-14H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide?
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 22588201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).