2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one

C21H25N3O2 — CID 7236674

IUPAC2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCCCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C21H25N3O2/c1-4-5-14-22-15(2)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-3/h6-13,15,22H,4-5,14H2,1-3H3/t15-/m0/s1
InChIKeyPMRQDBNNNPAYGY-HNNXBMFYSA-N
MW351.45 g/mol
LogP3.85
Rot. Bonds7

About 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one

2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 7236674) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID7236674
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCCCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C21H25N3O2/c1-4-5-14-22-15(2)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-3/h6-13,15,22H,4-5,14H2,1-3H3/t15-/m0/s1
InChIKeyPMRQDBNNNPAYGY-HNNXBMFYSA-N
XLogP3.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.85
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

2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3634718
[(1S)-1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7231317
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 1055194
N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]heptanamide
CID 42720914
N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 42657642
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
1-benzyl-3-tert-butyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42721341
N-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42720989

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one (CID 7236674) is 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one is CCCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1OC.
What is the InChIKey of 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is PMRQDBNNNPAYGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-5-14-22-15(2)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-3/h6-13,15,22H,4-5,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 351.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 7236674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).