(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide

C23H31N3O — CID 45220890

IUPAC(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NCc2cc(C)ccc2C)CN1Cc1ccccc1
InChIInChI=1S/C23H31N3O/c1-4-24-23(27)22-13-21(16-26(22)15-19-8-6-5-7-9-19)25-14-20-12-17(2)10-11-18(20)3/h5-12,21-22,25H,4,13-16H2,1-3H3,(H,24,27)/t21-,22-/m0/s1
InChIKeyMXIUVYYQMZFXFY-VXKWHMMOSA-N
MW365.52 g/mol
LogP3.17
Rot. Bonds7

About (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide

(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 45220890) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
PubChem CID45220890
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NCc2cc(C)ccc2C)CN1Cc1ccccc1
InChIInChI=1S/C23H31N3O/c1-4-24-23(27)22-13-21(16-26(22)15-19-8-6-5-7-9-19)25-14-20-12-17(2)10-11-18(20)3/h5-12,21-22,25H,4,13-16H2,1-3H3,(H,24,27)/t21-,22-/m0/s1
InChIKeyMXIUVYYQMZFXFY-VXKWHMMOSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 171138270
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
CID 118759074
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
CID 45222765

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide (CID 45220890) is (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NCc2cc(C)ccc2C)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is MXIUVYYQMZFXFY-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H31N3O/c1-4-24-23(27)22-13-21(16-26(22)15-19-8-6-5-7-9-19)25-14-20-12-17(2)10-11-18(20)3/h5-12,21-22,25H,4,13-16H2,1-3H3,(H,24,27)/t21-,22-/m0/s1.
What are the key properties of (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide?
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45220890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).