N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide

C13H19N5 — CID 121400021

IUPACN-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\C)N1CCC(/N=C(\NN)c2ccccc2)C1
InChIInChI=1S/C13H19N5/c1-10(14)18-8-7-12(9-18)16-13(17-15)11-5-3-2-4-6-11/h2-6,12,14H,7-9,15H2,1H3,(H,16,17)/b14-10+
InChIKeyUOCKYAPXGLUYHN-GXDHUFHOSA-N
MW245.33 g/mol
LogP0.97
Rot. Bonds2

About N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide

N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide (PubChem CID 121400021) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide
PubChem CID121400021
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\C)N1CCC(/N=C(\NN)c2ccccc2)C1
InChIInChI=1S/C13H19N5/c1-10(14)18-8-7-12(9-18)16-13(17-15)11-5-3-2-4-6-11/h2-6,12,14H,7-9,15H2,1H3,(H,16,17)/b14-10+
InChIKeyUOCKYAPXGLUYHN-GXDHUFHOSA-N
XLogP0.97
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-methylpyrrolidin-1-yl]ethanimine
CID 59072020
ethane;1-ethanimidoylpyrrolidin-3-ol
CID 145296457
N-amino-4-bromo-N'-cyclohexylbenzenecarboximidamide
CID 61363305
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
CID 139942393
1-(1,3-dihydroisoindol-2-yl)ethanimine
CID 63173351
N-amino-N'-cyclopropyl-3-phenylpyrrolidine-1-carboximidamide
CID 116513553
N-amino-N'-cyclohexyl-4-propan-2-ylbenzenecarboximidamide
CID 61361536
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
N-amino-3-chloro-N'-cyclohexylbenzenecarboximidamide
CID 61363511
N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide
CID 54185498
N'-cyclopropylbenzenecarboximidamide
CID 12916005

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide?
The IUPAC name of N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide (CID 121400021) is N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide.
What is the SMILES notation for N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide?
The canonical SMILES for N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide is [H]/N=C(\C)N1CCC(/N=C(\NN)c2ccccc2)C1.
What is the InChIKey of N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide?
The InChIKey is UOCKYAPXGLUYHN-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19N5/c1-10(14)18-8-7-12(9-18)16-13(17-15)11-5-3-2-4-6-11/h2-6,12,14H,7-9,15H2,1H3,(H,16,17)/b14-10+.
What are the key properties of N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide?
N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide has a molecular weight of 245.33 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide is sourced from PubChem (CID 121400021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).