6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane

C17H35N3 — CID 126747998

IUPAC6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane
SMILESCCC(C)N1CCCCC(C2CNCCN(CC)C2)C1
InChIInChI=1S/C17H35N3/c1-4-15(3)20-10-7-6-8-16(14-20)17-12-18-9-11-19(5-2)13-17/h15-18H,4-14H2,1-3H3
InChIKeyFRFXJWYNZDHHCY-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.43
Rot. Bonds4

About 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane

6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane (PubChem CID 126747998) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane.

Molecular Properties

Compound Name6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane
PubChem CID126747998
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane
SMILESCCC(C)N1CCCCC(C2CNCCN(CC)C2)C1
InChIInChI=1S/C17H35N3/c1-4-15(3)20-10-7-6-8-16(14-20)17-12-18-9-11-19(5-2)13-17/h15-18H,4-14H2,1-3H3
InChIKeyFRFXJWYNZDHHCY-UHFFFAOYSA-N
XLogP2.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130577937
4-(1-butan-2-ylpyrrolidin-3-yl)piperidine;ethane
CID 170578445
1-butan-2-yl-2-cyclohexylpiperazine
CID 79444200
(4aS,7aS)-6-butan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678881
5-(2-methylbutyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130578117
3-(1-butan-2-ylpyrrolidin-2-yl)piperidine
CID 66272787
2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 21427660
1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane
CID 62832597
(3aS,7aS)-6-butan-2-yl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 129229204
1-ethyl-4-(1-piperidin-1-ylethyl)piperidine
CID 176562548
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylpentan-2-amine
CID 64707188
(3aS,6aS)-5-butan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64850447

Frequently Asked Questions

What is the IUPAC name of 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane?
The IUPAC name of 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane (CID 126747998) is 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane.
What is the SMILES notation for 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane?
The canonical SMILES for 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane is CCC(C)N1CCCCC(C2CNCCN(CC)C2)C1.
What is the InChIKey of 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane?
The InChIKey is FRFXJWYNZDHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-4-15(3)20-10-7-6-8-16(14-20)17-12-18-9-11-19(5-2)13-17/h15-18H,4-14H2,1-3H3.
What are the key properties of 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane?
6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane has a molecular weight of 281.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane is sourced from PubChem (CID 126747998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).