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

C20H38N4 — CID 69465520

IUPAC1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane
SMILESC1=CCN(CCCN2CCN(CCCN3CCCCCC3)C2)CC1
InChIInChI=1S/C20H38N4/c1-2-5-11-21(10-4-1)14-8-16-23-18-19-24(20-23)17-9-15-22-12-6-3-7-13-22/h3,6H,1-2,4-5,7-20H2
InChIKeyQWYWJALILJTOBN-UHFFFAOYSA-N
MW334.55 g/mol
LogP2.48
Rot. Bonds8

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

1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane (PubChem CID 69465520) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane.

Molecular Properties

Compound Name1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane
PubChem CID69465520
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane
SMILESC1=CCN(CCCN2CCN(CCCN3CCCCCC3)C2)CC1
InChIInChI=1S/C20H38N4/c1-2-5-11-21(10-4-1)14-8-16-23-18-19-24(20-23)17-9-15-22-12-6-3-7-13-22/h3,6H,1-2,4-5,7-20H2
InChIKeyQWYWJALILJTOBN-UHFFFAOYSA-N
XLogP2.48
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-(3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364079
(3S,5R)-3,5-dimethyl-1-[2-[3-(3-pyrrolidin-1-ylpropyl)imidazolidin-1-yl]ethyl]piperidine
CID 173171965
1-(3-phenylpropyl)-3,6-dihydro-2H-pyridine
CID 54327402
3-(3,6-dihydro-2H-pyridin-1-yl)-N-propylpropan-1-amine
CID 114412953
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662144
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanol
CID 62021526
6-(3,6-dihydro-2H-pyridin-1-yl)-3-ethylhexan-1-amine
CID 114410592
N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]prop-2-yn-1-amine
CID 114410525

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane?
The IUPAC name of 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane (CID 69465520) is 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane.
What is the SMILES notation for 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane?
The canonical SMILES for 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane is C1=CCN(CCCN2CCN(CCCN3CCCCCC3)C2)CC1.
What is the InChIKey of 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane?
The InChIKey is QWYWJALILJTOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4/c1-2-5-11-21(10-4-1)14-8-16-23-18-19-24(20-23)17-9-15-22-12-6-3-7-13-22/h3,6H,1-2,4-5,7-20H2.
What are the key properties of 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane?
1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane has a molecular weight of 334.55 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-1-yl]propyl]azepane is sourced from PubChem (CID 69465520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).