1-(5-pyridin-4-ylpentyl)-1,4-diazepane

C15H25N3 — CID 18958792

IUPAC1-(5-pyridin-4-ylpentyl)-1,4-diazepane
SMILESc1cc(CCCCCN2CCCNCC2)ccn1
InChIInChI=1S/C15H25N3/c1(2-5-15-6-9-17-10-7-15)3-12-18-13-4-8-16-11-14-18/h6-7,9-10,16H,1-5,8,11-14H2
InChIKeyKTSJBVFZGHIEAY-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.09
Rot. Bonds6

About 1-(5-pyridin-4-ylpentyl)-1,4-diazepane

1-(5-pyridin-4-ylpentyl)-1,4-diazepane (PubChem CID 18958792) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-(5-pyridin-4-ylpentyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-pyridin-4-ylpentyl)-1,4-diazepane
PubChem CID18958792
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name1-(5-pyridin-4-ylpentyl)-1,4-diazepane
SMILESc1cc(CCCCCN2CCCNCC2)ccn1
InChIInChI=1S/C15H25N3/c1(2-5-15-6-9-17-10-7-15)3-12-18-13-4-8-16-11-14-18/h6-7,9-10,16H,1-5,8,11-14H2
InChIKeyKTSJBVFZGHIEAY-UHFFFAOYSA-N
XLogP2.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
5-(4-piperazin-1-ylbutyl)pyrimidine
CID 121009202
2-(1,4-diazepan-1-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 55123139
N-methyl-4-piperazin-1-yl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 115240401
N-methyl-N-(2-piperazin-1-ylethyl)-2-pyridin-4-ylethanamine
CID 54943962
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-[3-(3,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83924808
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-(3-pyridin-3-ylpropyl)piperazine;trihydrochloride
CID 86694323
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-4-ylpentyl)-1,4-diazepane?
The IUPAC name of 1-(5-pyridin-4-ylpentyl)-1,4-diazepane (CID 18958792) is 1-(5-pyridin-4-ylpentyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-pyridin-4-ylpentyl)-1,4-diazepane?
The canonical SMILES for 1-(5-pyridin-4-ylpentyl)-1,4-diazepane is c1cc(CCCCCN2CCCNCC2)ccn1.
What is the InChIKey of 1-(5-pyridin-4-ylpentyl)-1,4-diazepane?
The InChIKey is KTSJBVFZGHIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1(2-5-15-6-9-17-10-7-15)3-12-18-13-4-8-16-11-14-18/h6-7,9-10,16H,1-5,8,11-14H2.
What are the key properties of 1-(5-pyridin-4-ylpentyl)-1,4-diazepane?
1-(5-pyridin-4-ylpentyl)-1,4-diazepane has a molecular weight of 247.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridin-4-ylpentyl)-1,4-diazepane is sourced from PubChem (CID 18958792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).