2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane

C26H35N5O — CID 91215196

IUPAC2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
SMILESCC.CN[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1
InChIInChI=1S/C24H29N5O.C2H6/c1-26-21-15-23(29(18-21)17-19-7-3-2-4-8-19)24(30)28-13-11-27(12-14-28)22-10-6-5-9-20(22)16-25;1-2/h2-10,21,23,26H,11-15,17-18H2,1H3;1-2H3/t21-,23-;/m0./s1
InChIKeyCCACRCDUERKKTP-IUQUCOCYSA-N
MW433.60 g/mol
LogP3.10
Rot. Bonds5

About 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane

2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane (PubChem CID 91215196) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane.

Molecular Properties

Compound Name2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
PubChem CID91215196
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
SMILESCC.CN[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1
InChIInChI=1S/C24H29N5O.C2H6/c1-26-21-15-23(29(18-21)17-19-7-3-2-4-8-19)24(30)28-13-11-27(12-14-28)22-10-6-5-9-20(22)16-25;1-2/h2-10,21,23,26H,11-15,17-18H2,1H3;1-2H3/t21-,23-;/m0./s1
InChIKeyCCACRCDUERKKTP-IUQUCOCYSA-N
XLogP3.10
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane with MolForge

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Related Compounds

[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 141221700
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 68721749
2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91307086
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
CID 67548140
2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 25121361
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 97203883
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
The IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane (CID 91215196) is 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane.
What is the SMILES notation for 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
The canonical SMILES for 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane is CC.CN[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1.
What is the InChIKey of 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
The InChIKey is CCACRCDUERKKTP-IUQUCOCYSA-N. The full InChI is InChI=1S/C24H29N5O.C2H6/c1-26-21-15-23(29(18-21)17-19-7-3-2-4-8-19)24(30)28-13-11-27(12-14-28)22-10-6-5-9-20(22)16-25;1-2/h2-10,21,23,26H,11-15,17-18H2,1H3;1-2H3/t21-,23-;/m0./s1.
What are the key properties of 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane has a molecular weight of 433.60 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane is sourced from PubChem (CID 91215196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).