3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one

C24H31N3O2 — CID 141120873

IUPAC3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one
SMILESCCCCCCNCCCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H31N3O2/c1-3-4-5-8-16-25-17-9-18-29-21-14-12-20(13-15-21)27-19(2)26-23-11-7-6-10-22(23)24(27)28/h6-7,10-15,25H,3-5,8-9,16-18H2,1-2H3
InChIKeyJRXJXDGSHOXRIA-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.63
Rot. Bonds11

About 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one

3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one (PubChem CID 141120873) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one
PubChem CID141120873
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one
SMILESCCCCCCNCCCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H31N3O2/c1-3-4-5-8-16-25-17-9-18-29-21-14-12-20(13-15-21)27-19(2)26-23-11-7-6-10-22(23)24(27)28/h6-7,10-15,25H,3-5,8-9,16-18H2,1-2H3
InChIKeyJRXJXDGSHOXRIA-UHFFFAOYSA-N
XLogP4.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077206
4-butoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988524
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41077348
2-(butylaminomethyl)-3-(4-methoxyphenyl)quinazolin-4-one
CID 131874393
2-methyl-3-[(Z)-(4-pentoxyphenyl)methylideneamino]quinazolin-4-one
CID 9239429
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
(2-methyl-4-oxoquinazolin-3-yl) 4-butoxybenzoate
CID 6737947
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294898
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-ethoxybenzamide
CID 41077216

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one (CID 141120873) is 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one is CCCCCCNCCCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one?
The InChIKey is JRXJXDGSHOXRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-4-5-8-16-25-17-9-18-29-21-14-12-20(13-15-21)27-19(2)26-23-11-7-6-10-22(23)24(27)28/h6-7,10-15,25H,3-5,8-9,16-18H2,1-2H3.
What are the key properties of 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one?
3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one has a molecular weight of 393.53 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 141120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).