2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile

C21H34N6 — CID 91515995

IUPAC2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile
SMILESN#CC(C#N)/C(=N\CCCN1CCCCC1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C21H34N6/c22-16-19(17-23)21(24-9-7-14-25-10-2-1-3-11-25)27-15-6-8-20(27)18-26-12-4-5-13-26/h19-20H,1-15,18H2/b24-21+/t20-/m0/s1
InChIKeySBLAQECWPTXHSA-WBCOUHNMSA-N
MW370.55 g/mol
LogP2.48
Rot. Bonds7

About 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile

2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile (PubChem CID 91515995) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile.

Molecular Properties

Compound Name2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile
PubChem CID91515995
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile
SMILESN#CC(C#N)/C(=N\CCCN1CCCCC1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C21H34N6/c22-16-19(17-23)21(24-9-7-14-25-10-2-1-3-11-25)27-15-6-8-20(27)18-26-12-4-5-13-26/h19-20H,1-15,18H2/b24-21+/t20-/m0/s1
InChIKeySBLAQECWPTXHSA-WBCOUHNMSA-N
XLogP2.48
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dicyano-N-(2-piperidin-1-ylethyl)-N'-(3-piperidin-1-ylpropyl)ethanimidamide
CID 91534491
2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile
CID 90934704
2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile
CID 91376305
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
3-amino-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 83620444
2-methyl-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58333477
2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonitrile
CID 85073188
ethane;2-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 143767685
3-amino-2-methyl-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 120503246
(2S)-1-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 10920923
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
3-amino-2-methyl-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 120503245

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile?
The IUPAC name of 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile (CID 91515995) is 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile.
What is the SMILES notation for 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile?
The canonical SMILES for 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile is N#CC(C#N)/C(=N\CCCN1CCCCC1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile?
The InChIKey is SBLAQECWPTXHSA-WBCOUHNMSA-N. The full InChI is InChI=1S/C21H34N6/c22-16-19(17-23)21(24-9-7-14-25-10-2-1-3-11-25)27-15-6-8-20(27)18-26-12-4-5-13-26/h19-20H,1-15,18H2/b24-21+/t20-/m0/s1.
What are the key properties of 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile?
2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile has a molecular weight of 370.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-piperidin-1-ylpropyl)-C-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonimidoyl]propanedinitrile is sourced from PubChem (CID 91515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).