2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile

C21H33N7 — CID 87662144

IUPAC2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCN1CCN(CCN2CCN(CCCN3CC=CCC3)C2=C(C#N)C#N)CC1
InChIInChI=1S/C21H33N7/c1-24-10-12-26(13-11-24)14-15-28-17-16-27(21(28)20(18-22)19-23)9-5-8-25-6-3-2-4-7-25/h2-3H,4-17H2,1H3
InChIKeyYQOZUGGZMBKYHK-UHFFFAOYSA-N
MW383.54 g/mol
LogP0.76
Rot. Bonds7

About 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87662144) has the molecular formula C21H33N7 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID87662144
Molecular FormulaC21H33N7
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC Name2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCN1CCN(CCN2CCN(CCCN3CC=CCC3)C2=C(C#N)C#N)CC1
InChIInChI=1S/C21H33N7/c1-24-10-12-26(13-11-24)14-15-28-17-16-27(21(28)20(18-22)19-23)9-5-8-25-6-3-2-4-7-25/h2-3H,4-17H2,1H3
InChIKeyYQOZUGGZMBKYHK-UHFFFAOYSA-N
XLogP0.76
TPSA63.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 87662144) is 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile is CN1CCN(CCN2CCN(CCCN3CC=CCC3)C2=C(C#N)C#N)CC1.
What is the InChIKey of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is YQOZUGGZMBKYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7/c1-24-10-12-26(13-11-24)14-15-28-17-16-27(21(28)20(18-22)19-23)9-5-8-25-6-3-2-4-7-25/h2-3H,4-17H2,1H3.
What are the key properties of 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 383.54 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87662144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).