2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile

C23H36N6 — CID 76603656

IUPAC2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CC=CCC2)CCN1CCCN1CCCCCC1
InChIInChI=1S/C23H36N6/c1-25-22(21-24)23-28(17-9-15-26-11-5-2-3-6-12-26)19-20-29(23)18-10-16-27-13-7-4-8-14-27/h4,7H,2-3,5-6,8-20H2
InChIKeyNDEBEEYOPVRSBN-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.13
Rot. Bonds8

About 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile

2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 76603656) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
PubChem CID76603656
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CC=CCC2)CCN1CCCN1CCCCCC1
InChIInChI=1S/C23H36N6/c1-25-22(21-24)23-28(17-9-15-26-11-5-2-3-6-12-26)19-20-29(23)18-10-16-27-13-7-4-8-14-27/h4,7H,2-3,5-6,8-20H2
InChIKeyNDEBEEYOPVRSBN-UHFFFAOYSA-N
XLogP3.13
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile (CID 76603656) is 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1N(CCCN2CC=CCC2)CCN1CCCN1CCCCCC1.
What is the InChIKey of 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NDEBEEYOPVRSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-25-22(21-24)23-28(17-9-15-26-11-5-2-3-6-12-26)19-20-29(23)18-10-16-27-13-7-4-8-14-27/h4,7H,2-3,5-6,8-20H2.
What are the key properties of 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile?
2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 396.58 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76603656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).