3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C16H25IN4O — CID 111739761

IUPAC3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H24N4O.HI/c1-16(2)7-8-20(11-16)15(18-3)19-10-12-5-4-6-13(9-12)14(17)21;/h4-6,9H,7-8,10-11H2,1-3H3,(H2,17,21)(H,18,19);1H
InChIKeyOISXPAYRNHXKJL-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.21
Rot. Bonds3

About 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111739761) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111739761
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC Name3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H24N4O.HI/c1-16(2)7-8-20(11-16)15(18-3)19-10-12-5-4-6-13(9-12)14(17)21;/h4-6,9H,7-8,10-11H2,1-3H3,(H2,17,21)(H,18,19);1H
InChIKeyOISXPAYRNHXKJL-UHFFFAOYSA-N
XLogP2.21
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738800
N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111739057
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111737118
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738437
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633
2-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111738498
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084

Frequently Asked Questions

What is the IUPAC name of 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111739761) is 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(N)=O)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is OISXPAYRNHXKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-16(2)7-8-20(11-16)15(18-3)19-10-12-5-4-6-13(9-12)14(17)21;/h4-6,9H,7-8,10-11H2,1-3H3,(H2,17,21)(H,18,19);1H.
What are the key properties of 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111739761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).