2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile

C23H38N6 — CID 86632513

IUPAC2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile
SMILESCC1CCCN1CCCNC(=C(C#N)C#N)N1CCC(CN2CCCCC2)CC1
InChIInChI=1S/C23H38N6/c1-20-7-5-13-28(20)14-6-10-26-23(22(17-24)18-25)29-15-8-21(9-16-29)19-27-11-3-2-4-12-27/h20-21,26H,2-16,19H2,1H3
InChIKeyGYTPHHFVMJEWAV-UHFFFAOYSA-N
MW398.60 g/mol
LogP2.91
Rot. Bonds8

About 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile

2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile (PubChem CID 86632513) has the molecular formula C23H38N6 and a molecular weight of 398.60 g/mol. Its IUPAC name is 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile
PubChem CID86632513
Molecular FormulaC23H38N6
Molecular Weight398.60 g/mol
Exact Mass398.32
IUPAC Name2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile
SMILESCC1CCCN1CCCNC(=C(C#N)C#N)N1CCC(CN2CCCCC2)CC1
InChIInChI=1S/C23H38N6/c1-20-7-5-13-28(20)14-6-10-26-23(22(17-24)18-25)29-15-8-21(9-16-29)19-27-11-3-2-4-12-27/h20-21,26H,2-16,19H2,1H3
InChIKeyGYTPHHFVMJEWAV-UHFFFAOYSA-N
XLogP2.91
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

N'-[3-(2-methylpyrrolidin-1-yl)propyl]-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
CID 143268112
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
N-[3-(2-methylpiperidin-1-yl)propyl]cyclohexanamine
CID 43178283
4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
CID 55807400
2-[3-(2-methylpiperidin-1-yl)propylamino]cyclohexan-1-ol
CID 60886265
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549
4-cyano-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472553
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370807
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559860
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 63007703
4-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]cyclohexan-1-amine
CID 43079554

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile (CID 86632513) is 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile is CC1CCCN1CCCNC(=C(C#N)C#N)N1CCC(CN2CCCCC2)CC1.
What is the InChIKey of 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile?
The InChIKey is GYTPHHFVMJEWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6/c1-20-7-5-13-28(20)14-6-10-26-23(22(17-24)18-25)29-15-8-21(9-16-29)19-27-11-3-2-4-12-27/h20-21,26H,2-16,19H2,1H3.
What are the key properties of 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile?
2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile has a molecular weight of 398.60 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpyrrolidin-1-yl)propylamino]-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 86632513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).