3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide

C18H25N3O3 — CID 51339285

IUPAC3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C18H25N3O3/c1-3-4-5-8-13(2)19-16(22)11-12-21-15-10-7-6-9-14(15)17(23)20-18(21)24/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,22)(H,20,23,24)
InChIKeyCMYBAKQSPNWJOI-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.16
Rot. Bonds8

About 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide

3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide (PubChem CID 51339285) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide.

Molecular Properties

Compound Name3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide
PubChem CID51339285
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C18H25N3O3/c1-3-4-5-8-13(2)19-16(22)11-12-21-15-10-7-6-9-14(15)17(23)20-18(21)24/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,22)(H,20,23,24)
InChIKeyCMYBAKQSPNWJOI-UHFFFAOYSA-N
XLogP2.16
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide?
The IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide (CID 51339285) is 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide.
What is the SMILES notation for 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide?
The canonical SMILES for 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21.
What is the InChIKey of 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide?
The InChIKey is CMYBAKQSPNWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-4-5-8-13(2)19-16(22)11-12-21-15-10-7-6-9-14(15)17(23)20-18(21)24/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,22)(H,20,23,24).
What are the key properties of 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide?
3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide has a molecular weight of 331.42 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide is sourced from PubChem (CID 51339285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).