3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride

C19H25Cl2N5O3 — CID 86672754

IUPAC3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)Cc1cccc(C(=O)OC)c1.[H]/N=C(\N)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C10H12N2O2.C9H11N3O.2ClH/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12;10-8(11)5-6-2-1-3-7(4-6)9(12)13;;/h2-5H,6H2,1H3,(H3,11,12);1-4H,5H2,(H3,10,11)(H2,12,13);2*1H
InChIKeyPGYKOLIDJGADCR-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.06
Rot. Bonds6

About 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride

3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride (PubChem CID 86672754) has the molecular formula C19H25Cl2N5O3 and a molecular weight of 442.35 g/mol. Its IUPAC name is 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride.

Molecular Properties

Compound Name3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride
PubChem CID86672754
Molecular FormulaC19H25Cl2N5O3
Molecular Weight442.35 g/mol
Exact Mass441.13
IUPAC Name3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)Cc1cccc(C(=O)OC)c1.[H]/N=C(\N)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C10H12N2O2.C9H11N3O.2ClH/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12;10-8(11)5-6-2-1-3-7(4-6)9(12)13;;/h2-5H,6H2,1H3,(H3,11,12);1-4H,5H2,(H3,10,11)(H2,12,13);2*1H
InChIKeyPGYKOLIDJGADCR-UHFFFAOYSA-N
XLogP2.06
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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methyl 3-(2-phenylmethoxycarbonylprop-2-enyl)benzoate
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methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
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CID 23285088

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride?
The IUPAC name of 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride (CID 86672754) is 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride.
What is the SMILES notation for 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride?
The canonical SMILES for 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)Cc1cccc(C(=O)OC)c1.[H]/N=C(\N)Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride?
The InChIKey is PGYKOLIDJGADCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C9H11N3O.2ClH/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12;10-8(11)5-6-2-1-3-7(4-6)9(12)13;;/h2-5H,6H2,1H3,(H3,11,12);1-4H,5H2,(H3,10,11)(H2,12,13);2*1H.
What are the key properties of 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride?
3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride has a molecular weight of 442.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride is sourced from PubChem (CID 86672754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).