(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C20H31N3O2 — CID 95273896

IUPAC(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCCN(C)Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)C(C)C)c1
InChIInChI=1S/C20H31N3O2/c1-5-22(4)14-17-9-6-8-16(12-17)13-21-19(24)18-10-7-11-23(18)20(25)15(2)3/h6,8-9,12,15,18H,5,7,10-11,13-14H2,1-4H3,(H,21,24)/t18-/m1/s1
InChIKeyMLRHILBYHOIUFX-GOSISDBHSA-N
MW345.49 g/mol
LogP2.40
Rot. Bonds7

About (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 95273896) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID95273896
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCCN(C)Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)C(C)C)c1
InChIInChI=1S/C20H31N3O2/c1-5-22(4)14-17-9-6-8-16(12-17)13-21-19(24)18-10-7-11-23(18)20(25)15(2)3/h6,8-9,12,15,18H,5,7,10-11,13-14H2,1-4H3,(H,21,24)/t18-/m1/s1
InChIKeyMLRHILBYHOIUFX-GOSISDBHSA-N
XLogP2.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-propanoylpiperidine-2-carboxamide
CID 95273682
(3R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-propanoylpiperidine-3-carboxamide
CID 94817629
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
N-[(3-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170578293
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
(2S)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylbutanamide
CID 95145860
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-[4-(diethylamino)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527411
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(propylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609618

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 95273896) is (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CCN(C)Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)C(C)C)c1.
What is the InChIKey of (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is MLRHILBYHOIUFX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-22(4)14-17-9-6-8-16(12-17)13-21-19(24)18-10-7-11-23(18)20(25)15(2)3/h6,8-9,12,15,18H,5,7,10-11,13-14H2,1-4H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95273896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).