1-(2,3-dihydropyridin-5-yl)-1,4-diazepane

C10H17N3 — CID 139935688

IUPAC1-(2,3-dihydropyridin-5-yl)-1,4-diazepane
SMILESC1=NCCC=C1N1CCCNCC1
InChIInChI=1S/C10H17N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h3,9,11H,1-2,4-8H2
InChIKeyAFYLDUFCWOOIPI-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.64
Rot. Bonds1

About 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane

1-(2,3-dihydropyridin-5-yl)-1,4-diazepane (PubChem CID 139935688) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydropyridin-5-yl)-1,4-diazepane
PubChem CID139935688
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-(2,3-dihydropyridin-5-yl)-1,4-diazepane
SMILESC1=NCCC=C1N1CCCNCC1
InChIInChI=1S/C10H17N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h3,9,11H,1-2,4-8H2
InChIKeyAFYLDUFCWOOIPI-UHFFFAOYSA-N
XLogP0.64
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Diazabicyclo[5.4.0]undec-7-ene
CID 15119556
1-(2,3-dihydropyridin-4-yl)-N-methylazepan-4-amine
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2-methyl-6-piperazin-1-yl-4H-azepine
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N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine
CID 134406153
2-(2,3-Dihydropyridin-4-ylamino)ethylazanide
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N,1-dimethyl-5-(prop-2-enylideneamino)-3,6-dihydro-2H-pyridin-4-amine
CID 144594832
ethane;2-methyl-6-piperazin-1-yl-4H-azepine
CID 145197641
(E)-2-piperazin-1-yl-N-prop-1-en-2-ylpent-2-en-1-imine
CID 145197749
N'-(2,3-dihydropyridin-4-yl)-N,N'-dimethylethane-1,2-diamine
CID 145601383
6-piperazin-1-yl-4H-azepin-2-amine
CID 153630653
4-(4-Methyl-1,4-diazepan-1-yl)-2,3-dihydropyridin-3-amine
CID 163959584
1-(2,3-Dihydropyridin-3-yl)-1,4-diazepane
CID 173170382

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane (CID 139935688) is 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane is C1=NCCC=C1N1CCCNCC1.
What is the InChIKey of 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane?
The InChIKey is AFYLDUFCWOOIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h3,9,11H,1-2,4-8H2.
What are the key properties of 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane?
1-(2,3-dihydropyridin-5-yl)-1,4-diazepane has a molecular weight of 179.27 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-5-yl)-1,4-diazepane is sourced from PubChem (CID 139935688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).