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

C11H22N4 — CID 63150581

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide
SMILES[H]/N=C(\N)CCN1CCCN2CCCC2C1
InChIInChI=1S/C11H22N4/c12-11(13)4-8-14-5-2-7-15-6-1-3-10(15)9-14/h10H,1-9H2,(H3,12,13)
InChIKeyYQFQBVNOCGIDAR-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.48
Rot. Bonds3

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide (PubChem CID 63150581) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide
PubChem CID63150581
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide
SMILES[H]/N=C(\N)CCN1CCCN2CCCC2C1
InChIInChI=1S/C11H22N4/c12-11(13)4-8-14-5-2-7-15-6-1-3-10(15)9-14/h10H,1-9H2,(H3,12,13)
InChIKeyYQFQBVNOCGIDAR-UHFFFAOYSA-N
XLogP0.48
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanethioamide
CID 63150660
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937809
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
3-(3-piperidin-1-ylpyrrolidin-1-yl)propanamide
CID 63171229
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
CID 63151182
2-[1-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]cyclopropyl]ethanimidamide
CID 65493773
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-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanimidamide
CID 112625824
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053

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)propanimidamide?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide (CID 63150581) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide is [H]/N=C(\N)CCN1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide?
The InChIKey is YQFQBVNOCGIDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c12-11(13)4-8-14-5-2-7-15-6-1-3-10(15)9-14/h10H,1-9H2,(H3,12,13).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide has a molecular weight of 210.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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)propanimidamide is sourced from PubChem (CID 63150581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).