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

C12H24N4O — CID 63151182

IUPAC2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
SMILESNC(=O)C(N)CCN1CCCN2CCCC2C1
InChIInChI=1S/C12H24N4O/c13-11(12(14)17)4-8-15-5-2-7-16-6-1-3-10(16)9-15/h10-11H,1-9,13H2,(H2,14,17)
InChIKeyBYLXNGAIBXUEGM-UHFFFAOYSA-N
MW240.35 g/mol
LogP-0.64
Rot. Bonds4

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

2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide (PubChem CID 63151182) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide.

Molecular Properties

Compound Name2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
PubChem CID63151182
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
SMILESNC(=O)C(N)CCN1CCCN2CCCC2C1
InChIInChI=1S/C12H24N4O/c13-11(12(14)17)4-8-15-5-2-7-16-6-1-3-10(16)9-15/h10-11H,1-9,13H2,(H2,14,17)
InChIKeyBYLXNGAIBXUEGM-UHFFFAOYSA-N
XLogP-0.64
TPSA75.59 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 ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
CID 63151183
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanethioamide
CID 63150660
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide
CID 63150581
methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate
CID 63151003
2-(methylamino)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanamide
CID 55159335
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanal
CID 63150721
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(ethylamino)-2-methylbutanamide
CID 63151089
2-amino-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
CID 63171453

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide?
The IUPAC name of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide (CID 63151182) is 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide.
What is the SMILES notation for 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide?
The canonical SMILES for 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide is NC(=O)C(N)CCN1CCCN2CCCC2C1.
What is the InChIKey of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide?
The InChIKey is BYLXNGAIBXUEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c13-11(12(14)17)4-8-15-5-2-7-16-6-1-3-10(16)9-15/h10-11H,1-9,13H2,(H2,14,17).
What are the key properties of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide?
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide has a molecular weight of 240.35 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide is sourced from PubChem (CID 63151182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).