4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C19H29IN4O — CID 111744431

IUPAC4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H28N4O.HI/c1-21-18(22-13-15-5-7-16(8-6-15)17(20)24)23-12-11-19(14-23)9-3-2-4-10-19;/h5-8H,2-4,9-14H2,1H3,(H2,20,24)(H,21,22);1H
InChIKeyIDDRHYMQMKDDLY-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.14
Rot. Bonds3

About 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111744431) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111744431
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H28N4O.HI/c1-21-18(22-13-15-5-7-16(8-6-15)17(20)24)23-12-11-19(14-23)9-3-2-4-10-19;/h5-8H,2-4,9-14H2,1H3,(H2,20,24)(H,21,22);1H
InChIKeyIDDRHYMQMKDDLY-UHFFFAOYSA-N
XLogP3.14
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.14
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

N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733218
N-[(4-cyanophenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733844
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732594
1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111733027
N',3,3-trimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738399
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111745325

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111744431) is 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)cc1)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is IDDRHYMQMKDDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-21-18(22-13-15-5-7-16(8-6-15)17(20)24)23-12-11-19(14-23)9-3-2-4-10-19;/h5-8H,2-4,9-14H2,1H3,(H2,20,24)(H,21,22);1H.
What are the key properties of 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111744431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).