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

C13H24N2O — CID 20589977

IUPAC3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCCN1C(=O)C(NC)CCC2CCCC21
InChIInChI=1S/C13H24N2O/c1-3-9-15-12-6-4-5-10(12)7-8-11(14-2)13(15)16/h10-12,14H,3-9H2,1-2H3
InChIKeyOJRJBNBFCQVKEH-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.78
Rot. Bonds3

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

3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 20589977) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID20589977
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCCN1C(=O)C(NC)CCC2CCCC21
InChIInChI=1S/C13H24N2O/c1-3-9-15-12-6-4-5-10(12)7-8-11(14-2)13(15)16/h10-12,14H,3-9H2,1-2H3
InChIKeyOJRJBNBFCQVKEH-UHFFFAOYSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one with MolForge

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Related Compounds

2-Cyclopentyl-N-[(7-oxoazepan-2-YL)methyl]acetamide
CID 91909429
Caprolactin A
CID 21773705
N-(cyclohexylmethyl)-1-methyl-7-oxoazepane-2-carboxamide
CID 110196292
N-[(7-oxoazepan-2-yl)methyl]cyclopentanecarboxamide
CID 110196450
(8aR,11aS)-1-[2-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201573
3-Cyclopentyl-N-[(7-oxoazepan-2-YL)methyl]propanamide
CID 124073267
3-cyclopentyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
CID 93615159
(2S)-5-(4-fluorobutyl)-N-methylazepane-2-carboxamide
CID 58932188
7-methyl-N-(2-oxoazepan-3-yl)octanamide
CID 21728676
6-methyl-N-(2-oxoazepan-3-yl)octanamide
CID 21728677
Caprolactin B
CID 21773704
N-(1-methyl-2-oxoazepan-3-yl)cyclohexanecarboxamide
CID 53384964

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 20589977) is 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CCCN1C(=O)C(NC)CCC2CCCC21.
What is the InChIKey of 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is OJRJBNBFCQVKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-9-15-12-6-4-5-10(12)7-8-11(14-2)13(15)16/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-propyl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 20589977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).