(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide

C24H30ClN3O — CID 45222765

IUPAC(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC/C(C)=C/c2ccccc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O/c1-3-26-24(29)23-14-22(17-28(23)16-20-9-11-21(25)12-10-20)27-15-18(2)13-19-7-5-4-6-8-19/h4-13,22-23,27H,3,14-17H2,1-2H3,(H,26,29)/b18-13+/t22-,23-/m0/s1
InChIKeyNPBIAPJNDDAQRF-YUPDPWAVSA-N
MW411.98 g/mol
LogP4.11
Rot. Bonds8

About (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide

(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide (PubChem CID 45222765) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
PubChem CID45222765
Molecular FormulaC24H30ClN3O
Molecular Weight411.98 g/mol
Exact Mass411.21
IUPAC Name(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC/C(C)=C/c2ccccc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O/c1-3-26-24(29)23-14-22(17-28(23)16-20-9-11-21(25)12-10-20)27-15-18(2)13-19-7-5-4-6-8-19/h4-13,22-23,27H,3,14-17H2,1-2H3,(H,26,29)/b18-13+/t22-,23-/m0/s1
InChIKeyNPBIAPJNDDAQRF-YUPDPWAVSA-N
XLogP4.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.11
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,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
CID 118759074
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide (CID 45222765) is (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC/C(C)=C/c2ccccc2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is NPBIAPJNDDAQRF-YUPDPWAVSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-3-26-24(29)23-14-22(17-28(23)16-20-9-11-21(25)12-10-20)27-15-18(2)13-19-7-5-4-6-8-19/h4-13,22-23,27H,3,14-17H2,1-2H3,(H,26,29)/b18-13+/t22-,23-/m0/s1.
What are the key properties of (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 411.98 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45222765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).