1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one

C22H26ClN3O2 — CID 141068942

IUPAC1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one
SMILESCN(CCCCC(=O)c1ccc2c(c1)CNC(=O)N2Cl)CCc1ccccc1
InChIInChI=1S/C22H26ClN3O2/c1-25(14-12-17-7-3-2-4-8-17)13-6-5-9-21(27)18-10-11-20-19(15-18)16-24-22(28)26(20)23/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,24,28)
InChIKeyWEKBDDDQYDOPLH-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.40
Rot. Bonds9

About 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one

1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one (PubChem CID 141068942) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one
PubChem CID141068942
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one
SMILESCN(CCCCC(=O)c1ccc2c(c1)CNC(=O)N2Cl)CCc1ccccc1
InChIInChI=1S/C22H26ClN3O2/c1-25(14-12-17-7-3-2-4-8-17)13-6-5-9-21(27)18-10-11-20-19(15-18)16-24-22(28)26(20)23/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,24,28)
InChIKeyWEKBDDDQYDOPLH-UHFFFAOYSA-N
XLogP4.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[methyl(2-phenylethyl)amino]pentanoyl]-1,3-dihydrobenzimidazol-2-one
CID 11653229
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
6-[5-[2-(2-chlorophenyl)ethyl-methylamino]pentanoyl]-1,3-dimethyl-4H-quinazolin-2-one
CID 11704613
1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one
CID 142260958
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
CID 52997459
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 69239349
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443
5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]pentan-1-one
CID 142261137
1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one
CID 142261033
5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-fluoren-2-yl]pentan-1-one
CID 515308

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one?
The IUPAC name of 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one (CID 141068942) is 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one is CN(CCCCC(=O)c1ccc2c(c1)CNC(=O)N2Cl)CCc1ccccc1.
What is the InChIKey of 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one?
The InChIKey is WEKBDDDQYDOPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-25(14-12-17-7-3-2-4-8-17)13-6-5-9-21(27)18-10-11-20-19(15-18)16-24-22(28)26(20)23/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,24,28).
What are the key properties of 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one?
1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 399.92 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 141068942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).