[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium

C21H25ClN3O+ — CID 7400132

IUPAC[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium
SMILESCC(C)CC[NH2+][C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O/c1-14(2)12-13-23-15(3)20-24-19-7-5-4-6-18(19)21(26)25(20)17-10-8-16(22)9-11-17/h4-11,14-15,23H,12-13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyMHJAZWZDJINJPC-HNNXBMFYSA-O
MW370.90 g/mol
LogP3.71
Rot. Bonds6

About [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium

[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium (PubChem CID 7400132) has the molecular formula C21H25ClN3O+ and a molecular weight of 370.90 g/mol. Its IUPAC name is [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium.

Molecular Properties

Compound Name[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium
PubChem CID7400132
Molecular FormulaC21H25ClN3O+
Molecular Weight370.90 g/mol
Exact Mass370.17
IUPAC Name[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium
SMILESCC(C)CC[NH2+][C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O/c1-14(2)12-13-23-15(3)20-24-19-7-5-4-6-18(19)21(26)25(20)17-10-8-16(22)9-11-17/h4-11,14-15,23H,12-13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyMHJAZWZDJINJPC-HNNXBMFYSA-O
XLogP3.71
TPSA51.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium with MolForge

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Related Compounds

[(1R)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-pentylazanium
CID 7201809
3-(4-chlorophenyl)-2-[(1R)-1-(3-methylbutylamino)ethyl]quinazolin-4-one
CID 1052024
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239
[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7201794
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42716765
[(1R)-1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methylpropyl)azanium
CID 6961786
[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7202114
dimethyl-[2-[[(1R)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]azaniumyl]ethyl]azanium
CID 7440089
2-[amino-(2-methylphenyl)methyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 22216138
[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-ethylazanium
CID 7493092

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium?
The IUPAC name of [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium (CID 7400132) is [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium.
What is the SMILES notation for [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium?
The canonical SMILES for [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium is CC(C)CC[NH2+][C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium?
The InChIKey is MHJAZWZDJINJPC-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24ClN3O/c1-14(2)12-13-23-15(3)20-24-19-7-5-4-6-18(19)21(26)25(20)17-10-8-16(22)9-11-17/h4-11,14-15,23H,12-13H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium?
[(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium has a molecular weight of 370.90 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-(3-methylbutyl)azanium is sourced from PubChem (CID 7400132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).