1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C18H27NO2 — CID 110357875

IUPAC1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CC2CCCN2C(=O)CC(C)C)cc1C
InChIInChI=1S/C18H27NO2/c1-13(2)10-18(20)19-9-5-6-16(19)12-15-7-8-17(21-4)14(3)11-15/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3
InChIKeyGDTWYWOZBSJCCN-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 110357875) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID110357875
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CC2CCCN2C(=O)CC(C)C)cc1C
InChIInChI=1S/C18H27NO2/c1-13(2)10-18(20)19-9-5-6-16(19)12-15-7-8-17(21-4)14(3)11-15/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3
InChIKeyGDTWYWOZBSJCCN-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 110411484
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 110607827
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 110357875) is 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is COc1ccc(CC2CCCN2C(=O)CC(C)C)cc1C.
What is the InChIKey of 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is GDTWYWOZBSJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)10-18(20)19-9-5-6-16(19)12-15-7-8-17(21-4)14(3)11-15/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3.
What are the key properties of 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110357875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).