1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C14H27N3O — CID 22985158

IUPAC1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CCN(C)C)C1=O
InChIInChI=1S/C14H27N3O/c1-15-12-8-7-11-5-4-6-13(11)17(14(12)18)10-9-16(2)3/h11-13,15H,4-10H2,1-3H3
InChIKeyPMHHVWYAANQGGJ-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.93
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 22985158) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID22985158
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CCN(C)C)C1=O
InChIInChI=1S/C14H27N3O/c1-15-12-8-7-11-5-4-6-13(11)17(14(12)18)10-9-16(2)3/h11-13,15H,4-10H2,1-3H3
InChIKeyPMHHVWYAANQGGJ-UHFFFAOYSA-N
XLogP0.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 22985158) is 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CCN(C)C)C1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is PMHHVWYAANQGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-15-12-8-7-11-5-4-6-13(11)17(14(12)18)10-9-16(2)3/h11-13,15H,4-10H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 253.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 22985158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).