2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile

C21H34N6 — CID 91272993

IUPAC2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCN2CCC[C@H]2C)CCN1C1CCN(C(C)C)CC1
InChIInChI=1S/C21H34N6/c1-17(2)24-10-7-19(8-11-24)27-15-14-26(21(27)20(16-22)23-4)13-12-25-9-5-6-18(25)3/h17-19H,5-15H2,1-3H3/t18-/m1/s1
InChIKeyIWYCFKRAFXEWHT-GOSISDBHSA-N
MW370.55 g/mol
LogP2.57
Rot. Bonds5

About 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile

2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile (PubChem CID 91272993) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile
PubChem CID91272993
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCN2CCC[C@H]2C)CCN1C1CCN(C(C)C)CC1
InChIInChI=1S/C21H34N6/c1-17(2)24-10-7-19(8-11-24)27-15-14-26(21(27)20(16-22)23-4)13-12-25-9-5-6-18(25)3/h17-19H,5-15H2,1-3H3/t18-/m1/s1
InChIKeyIWYCFKRAFXEWHT-GOSISDBHSA-N
XLogP2.57
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile (CID 91272993) is 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1N(CCN2CCC[C@H]2C)CCN1C1CCN(C(C)C)CC1.
What is the InChIKey of 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile?
The InChIKey is IWYCFKRAFXEWHT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34N6/c1-17(2)24-10-7-19(8-11-24)27-15-14-26(21(27)20(16-22)23-4)13-12-25-9-5-6-18(25)3/h17-19H,5-15H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile?
2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile has a molecular weight of 370.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 91272993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).