2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile

C23H38N6 — CID 76603664

IUPAC2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CCCCC2)CCN1CCCN1CCCCC1C
InChIInChI=1S/C23H38N6/c1-21-10-4-7-14-27(21)15-9-17-29-19-18-28(23(29)22(20-24)25-2)16-8-13-26-11-5-3-6-12-26/h21H,3-19H2,1H3
InChIKeyUQKGQYPFVQZEOD-UHFFFAOYSA-N
MW398.60 g/mol
LogP3.36
Rot. Bonds8

About 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile

2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile (PubChem CID 76603664) has the molecular formula C23H38N6 and a molecular weight of 398.60 g/mol. Its IUPAC name is 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
PubChem CID76603664
Molecular FormulaC23H38N6
Molecular Weight398.60 g/mol
Exact Mass398.32
IUPAC Name2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CCCCC2)CCN1CCCN1CCCCC1C
InChIInChI=1S/C23H38N6/c1-21-10-4-7-14-27(21)15-9-17-29-19-18-28(23(29)22(20-24)25-2)16-8-13-26-11-5-3-6-12-26/h21H,3-19H2,1H3
InChIKeyUQKGQYPFVQZEOD-UHFFFAOYSA-N
XLogP3.36
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 91343488
2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 76603642
2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87661258
2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603656
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603621
2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662467
2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87661103
2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile
CID 91272993
2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
CID 86632491
1-methyl-4-[3-(2-methylpiperidin-1-yl)propyl]piperazine
CID 174676433
2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87662448
bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632471

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile (CID 76603664) is 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1N(CCCN2CCCCC2)CCN1CCCN1CCCCC1C.
What is the InChIKey of 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The InChIKey is UQKGQYPFVQZEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6/c1-21-10-4-7-14-27(21)15-9-17-29-19-18-28(23(29)22(20-24)25-2)16-8-13-26-11-5-3-6-12-26/h21H,3-19H2,1H3.
What are the key properties of 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile has a molecular weight of 398.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 76603664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).