1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one

C19H30N2O — CID 126801972

IUPAC1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one
SMILESCCN(C)C1CCN(C(=O)CC(C)(C)c2ccc(C)cc2)C1
InChIInChI=1S/C19H30N2O/c1-6-20(5)17-11-12-21(14-17)18(22)13-19(3,4)16-9-7-15(2)8-10-16/h7-10,17H,6,11-14H2,1-5H3
InChIKeyVPNIWTPKLNWUEJ-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one

1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one (PubChem CID 126801972) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one
PubChem CID126801972
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one
SMILESCCN(C)C1CCN(C(=O)CC(C)(C)c2ccc(C)cc2)C1
InChIInChI=1S/C19H30N2O/c1-6-20(5)17-11-12-21(14-17)18(22)13-19(3,4)16-9-7-15(2)8-10-16/h7-10,17H,6,11-14H2,1-5H3
InChIKeyVPNIWTPKLNWUEJ-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl(methyl)amino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 166901348
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one
CID 110311452
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
3-cyclohexyl-3-hydroxy-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 11702664
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826287
[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(5-methylbenzimidazol-1-yl)methyl]phenyl]methanone
CID 25031794
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
3-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 110304853
3-hydroxy-4-methoxy-3-methyl-1-[4-(4-methylbenzoyl)piperidin-1-yl]butan-1-one
CID 167852658

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one (CID 126801972) is 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one is CCN(C)C1CCN(C(=O)CC(C)(C)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one?
The InChIKey is VPNIWTPKLNWUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-6-20(5)17-11-12-21(14-17)18(22)13-19(3,4)16-9-7-15(2)8-10-16/h7-10,17H,6,11-14H2,1-5H3.
What are the key properties of 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one?
1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one has a molecular weight of 302.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 126801972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).