4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide

C16H23ClN2O2 — CID 119551230

IUPAC4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
SMILESCc1cc(OCCCC(=O)N(C)C2CCNC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-10-14(5-6-15(12)17)21-9-3-4-16(20)19(2)13-7-8-18-11-13/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3
InChIKeyQFTMDULCXHXKCP-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.63
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide

4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide (PubChem CID 119551230) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
PubChem CID119551230
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
SMILESCc1cc(OCCCC(=O)N(C)C2CCNC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-10-14(5-6-15(12)17)21-9-3-4-16(20)19(2)13-7-8-18-11-13/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3
InChIKeyQFTMDULCXHXKCP-UHFFFAOYSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.63
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-(4-chloro-3-methylphenoxy)-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119442076
4-(3-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
CID 119553657
4-(3-bromophenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552447
4-(3-acetylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide
CID 119553580
N-methyl-4-(3-methylphenoxy)-N-piperidin-4-ylbutanamide
CID 119442665
3-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(3R)-pyrrolidin-3-yl]propanamide
CID 124613703
4-(2-ethoxyphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119554526
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
3-(2,5-dimethylphenoxy)-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119551855
4-(3-acetylphenoxy)-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443722
N-methyl-4-oxo-4-(4-pentoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119553689
3-(3,5-dimethylphenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119443487

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide (CID 119551230) is 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide is Cc1cc(OCCCC(=O)N(C)C2CCNC2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide?
The InChIKey is QFTMDULCXHXKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-10-14(5-6-15(12)17)21-9-3-4-16(20)19(2)13-7-8-18-11-13/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide?
4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide has a molecular weight of 310.82 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide is sourced from PubChem (CID 119551230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).