2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide

C13H24N4O2 — CID 76986616

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide
SMILESCCC(C(=O)N1CCCN2CCCC2C1)C(N)=NO
InChIInChI=1S/C13H24N4O2/c1-2-11(12(14)15-19)13(18)17-8-4-7-16-6-3-5-10(16)9-17/h10-11,19H,2-9H2,1H3,(H2,14,15)
InChIKeyHOEPNRQOJFGGQH-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.46
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide (PubChem CID 76986616) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide
PubChem CID76986616
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide
SMILESCCC(C(=O)N1CCCN2CCCC2C1)C(N)=NO
InChIInChI=1S/C13H24N4O2/c1-2-11(12(14)15-19)13(18)17-8-4-7-16-6-3-5-10(16)9-17/h10-11,19H,2-9H2,1H3,(H2,14,15)
InChIKeyHOEPNRQOJFGGQH-UHFFFAOYSA-N
XLogP0.46
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(4-piperidin-1-ylpiperidine-1-carbonyl)butanimidamide
CID 76925224
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanimidamide
CID 79925192
N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
CID 77002393
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
CID 63514286
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
methyl 2-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)butanoate
CID 119035208
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
N'-hydroxy-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
CID 77073204
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide (CID 76986616) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide is CCC(C(=O)N1CCCN2CCCC2C1)C(N)=NO.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide?
The InChIKey is HOEPNRQOJFGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-2-11(12(14)15-19)13(18)17-8-4-7-16-6-3-5-10(16)9-17/h10-11,19H,2-9H2,1H3,(H2,14,15).
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide has a molecular weight of 268.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76986616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).