4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide

C16H22ClNO3 — CID 2862808

IUPAC4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCC1CCCO1
InChIInChI=1S/C16H22ClNO3/c1-12-10-13(17)6-7-15(12)21-9-3-5-16(19)18-11-14-4-2-8-20-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyZQZRQCNKBBVNAR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.10
Rot. Bonds7

About 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 2862808) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID2862808
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCC1CCCO1
InChIInChI=1S/C16H22ClNO3/c1-12-10-13(17)6-7-15(12)21-9-3-5-16(19)18-11-14-4-2-8-20-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyZQZRQCNKBBVNAR-UHFFFAOYSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 19205856
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 725864
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
3-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 51077938
3-(2-chlorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94087930
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
3-(2,5-dichloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015968
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
2-(4-chloro-2-cyclohexylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4790141
4-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 3148041
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide (CID 2862808) is 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCC1CCCO1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is ZQZRQCNKBBVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12-10-13(17)6-7-15(12)21-9-3-5-16(19)18-11-14-4-2-8-20-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 311.81 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 2862808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).