4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide

C18H26N4O — CID 109442531

IUPAC4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CC2CCCCC2C1
InChIInChI=1S/C18H26N4O/c1-20-18(22-11-15-4-2-3-5-16(15)12-22)21-10-13-6-8-14(9-7-13)17(19)23/h6-9,15-16H,2-5,10-12H2,1H3,(H2,19,23)(H,20,21)
InChIKeyXQFDJLSMVOOVIT-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.98
Rot. Bonds3

About 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide

4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide (PubChem CID 109442531) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
PubChem CID109442531
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CC2CCCCC2C1
InChIInChI=1S/C18H26N4O/c1-20-18(22-11-15-4-2-3-5-16(15)12-22)21-10-13-6-8-14(9-7-13)17(19)23/h6-9,15-16H,2-5,10-12H2,1H3,(H2,19,23)(H,20,21)
InChIKeyXQFDJLSMVOOVIT-UHFFFAOYSA-N
XLogP1.98
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.98
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'}

Analyze 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109442196
4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111152730
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441682
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444244
4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111726300
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728
N-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442468
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442076

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide (CID 109442531) is 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(N)=O)cc1)N1CC2CCCCC2C1.
What is the InChIKey of 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The InChIKey is XQFDJLSMVOOVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-20-18(22-11-15-4-2-3-5-16(15)12-22)21-10-13-6-8-14(9-7-13)17(19)23/h6-9,15-16H,2-5,10-12H2,1H3,(H2,19,23)(H,20,21).
What are the key properties of 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide has a molecular weight of 314.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 109442531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).