3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide

C12H24N4O — CID 63151183

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
SMILESCNC(CN1CCCN2CCCC2C1)C(N)=O
InChIInChI=1S/C12H24N4O/c1-14-11(12(13)17)9-15-5-3-7-16-6-2-4-10(16)8-15/h10-11,14H,2-9H2,1H3,(H2,13,17)
InChIKeyLOFZXHHXJBYUMH-UHFFFAOYSA-N
MW240.35 g/mol
LogP-0.77
Rot. Bonds4

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide (PubChem CID 63151183) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
PubChem CID63151183
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
SMILESCNC(CN1CCCN2CCCC2C1)C(N)=O
InChIInChI=1S/C12H24N4O/c1-14-11(12(13)17)9-15-5-3-7-16-6-2-4-10(16)8-15/h10-11,14H,2-9H2,1H3,(H2,13,17)
InChIKeyLOFZXHHXJBYUMH-UHFFFAOYSA-N
XLogP-0.77
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanamide
CID 55159335
ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate
CID 63151346
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
CID 104746104
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
CID 63151182
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
2-(methylamino)-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide
CID 63054591
3-(3-methoxypyrrolidin-1-yl)-2-(methylamino)propanamide
CID 103538030
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
CID 80544084
2-(methylamino)-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 66370776
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
CID 79945371
N'-hydroxy-2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanimidamide
CID 76986941

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide (CID 63151183) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide is CNC(CN1CCCN2CCCC2C1)C(N)=O.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide?
The InChIKey is LOFZXHHXJBYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-14-11(12(13)17)9-15-5-3-7-16-6-2-4-10(16)8-15/h10-11,14H,2-9H2,1H3,(H2,13,17).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide has a molecular weight of 240.35 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide is sourced from PubChem (CID 63151183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).