4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide

C21H22ClN3O3 — CID 135877048

IUPAC4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
SMILESCc1cc(OCCCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-14-12-15(9-10-17(14)22)28-11-5-8-20(26)25(2)13-19-23-18-7-4-3-6-16(18)21(27)24-19/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,23,24,27)
InChIKeyMHHMYGHLAAPKKQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.70
Rot. Bonds7

About 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide

4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide (PubChem CID 135877048) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
PubChem CID135877048
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
SMILESCc1cc(OCCCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-14-12-15(9-10-17(14)22)28-11-5-8-20(26)25(2)13-19-23-18-7-4-3-6-16(18)21(27)24-19/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,23,24,27)
InChIKeyMHHMYGHLAAPKKQ-UHFFFAOYSA-N
XLogP3.70
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenoxyethyl)butanamide
CID 135976954
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137288392
4-(2,5-dimethylphenyl)-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135877052
N-ethyl-3-(3-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821067
4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 137284798
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135991431
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
N-methyl-2-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135875449
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
(2S)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135898154
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 135690330

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide (CID 135877048) is 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide is Cc1cc(OCCCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
The InChIKey is MHHMYGHLAAPKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14-12-15(9-10-17(14)22)28-11-5-8-20(26)25(2)13-19-23-18-7-4-3-6-16(18)21(27)24-19/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,23,24,27).
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide has a molecular weight of 399.88 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide is sourced from PubChem (CID 135877048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).