2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one

C19H24ClN3O — CID 134445876

IUPAC2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one
SMILESC/C=C(\C=C/CC)n1c(CCCCN)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C19H24ClN3O/c1-3-5-9-14(4-2)23-17(12-6-7-13-21)22-16-11-8-10-15(20)18(16)19(23)24/h4-5,8-11H,3,6-7,12-13,21H2,1-2H3/b9-5-,14-4+
InChIKeyXCUCNKOIZGWRGR-BANWFZCWSA-N
MW345.87 g/mol
LogP4.16
Rot. Bonds7

About 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one

2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one (PubChem CID 134445876) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one
PubChem CID134445876
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one
SMILESC/C=C(\C=C/CC)n1c(CCCCN)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C19H24ClN3O/c1-3-5-9-14(4-2)23-17(12-6-7-13-21)22-16-11-8-10-15(20)18(16)19(23)24/h4-5,8-11H,3,6-7,12-13,21H2,1-2H3/b9-5-,14-4+
InChIKeyXCUCNKOIZGWRGR-BANWFZCWSA-N
XLogP4.16
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one?
The IUPAC name of 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one (CID 134445876) is 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one.
What is the SMILES notation for 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one?
The canonical SMILES for 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one is C/C=C(\C=C/CC)n1c(CCCCN)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one?
The InChIKey is XCUCNKOIZGWRGR-BANWFZCWSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-3-5-9-14(4-2)23-17(12-6-7-13-21)22-16-11-8-10-15(20)18(16)19(23)24/h4-5,8-11H,3,6-7,12-13,21H2,1-2H3/b9-5-,14-4+.
What are the key properties of 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one?
2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one has a molecular weight of 345.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-5-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]quinazolin-4-one is sourced from PubChem (CID 134445876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).