4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C18H28N2O2 — CID 119648867

IUPAC4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CC(C)Cc1ccccc1OC
InChIInChI=1S/C18H28N2O2/c1-14(11-15-7-4-5-9-17(15)22-3)12-18(21)20-10-6-8-16(20)13-19-2/h4-5,7,9,14,16,19H,6,8,10-13H2,1-3H3
InChIKeyVRZVOVJJMIPFHJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.47
Rot. Bonds7

About 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119648867) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119648867
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CC(C)Cc1ccccc1OC
InChIInChI=1S/C18H28N2O2/c1-14(11-15-7-4-5-9-17(15)22-3)12-18(21)20-10-6-8-16(20)13-19-2/h4-5,7,9,14,16,19H,6,8,10-13H2,1-3H3
InChIKeyVRZVOVJJMIPFHJ-UHFFFAOYSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one
CID 124574688
(3R)-4-(2-methoxyphenyl)-1-[(3R)-3-methoxypiperidin-1-yl]-3-methylbutan-1-one
CID 95615452
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119621899
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424
3,5-dimethyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one
CID 119651206
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 129414877
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
(3R)-1-[(3R)-3-aminopyrrolidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 124686287
3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789942

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119648867) is 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNCC1CCCN1C(=O)CC(C)Cc1ccccc1OC.
What is the InChIKey of 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is VRZVOVJJMIPFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14(11-15-7-4-5-9-17(15)22-3)12-18(21)20-10-6-8-16(20)13-19-2/h4-5,7,9,14,16,19H,6,8,10-13H2,1-3H3.
What are the key properties of 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119648867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).