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

C16H24N4 — CID 107930498

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H24N4/c1-12-5-6-15(14(10-12)16(17)18)20-9-3-8-19-7-2-4-13(19)11-20/h5-6,10,13H,2-4,7-9,11H2,1H3,(H3,17,18)
InChIKeyJIOKVSINIOHLAV-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.95
Rot. Bonds2

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide (PubChem CID 107930498) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide
PubChem CID107930498
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H24N4/c1-12-5-6-15(14(10-12)16(17)18)20-9-3-8-19-7-2-4-13(19)11-20/h5-6,10,13H,2-4,7-9,11H2,1H3,(H3,17,18)
InChIKeyJIOKVSINIOHLAV-UHFFFAOYSA-N
XLogP1.95
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.95
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

2-(3-hydroxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017272
2-(3-methoxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017311
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094
2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
CID 107930636
2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
5-methyl-2-(2-methylmorpholin-4-yl)benzenecarboximidamide
CID 107930291
2-(2,4-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930616
4-methyl-2-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 62306922
5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 107930407
2-(2,2-dimethylpyrrolidin-1-yl)-5-methylbenzenecarboximidamide
CID 107930509

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide (CID 107930498) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide is [H]/N=C(\N)c1cc(C)ccc1N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide?
The InChIKey is JIOKVSINIOHLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-12-5-6-15(14(10-12)16(17)18)20-9-3-8-19-7-2-4-13(19)11-20/h5-6,10,13H,2-4,7-9,11H2,1H3,(H3,17,18).
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide has a molecular weight of 272.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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]diazepin-2-yl)-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107930498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).