3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C19H32IN5O — CID 111634422

IUPAC3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCc1cccc(C(=O)NC)c1)C1CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-4-24(17-8-9-17)13-12-23-19(21-3)22-11-10-15-6-5-7-16(14-15)18(25)20-2;/h5-7,14,17H,4,8-13H2,1-3H3,(H,20,25)(H2,21,22,23);1H
InChIKeyAZROWCJRYKDCKS-UHFFFAOYSA-N
MW473.40 g/mol
LogP1.86
Rot. Bonds9

About 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111634422) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111634422
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCc1cccc(C(=O)NC)c1)C1CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-4-24(17-8-9-17)13-12-23-19(21-3)22-11-10-15-6-5-7-16(14-15)18(25)20-2;/h5-7,14,17H,4,8-13H2,1-3H3,(H,20,25)(H2,21,22,23);1H
InChIKeyAZROWCJRYKDCKS-UHFFFAOYSA-N
XLogP1.86
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633096
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
3-[2-[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633299
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395753
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134879
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
3-[2-[[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668634
3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631529

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111634422) is 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN(CCN/C(=N\C)NCCc1cccc(C(=O)NC)c1)C1CC1.I.
What is the InChIKey of 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is AZROWCJRYKDCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-4-24(17-8-9-17)13-12-23-19(21-3)22-11-10-15-6-5-7-16(14-15)18(25)20-2;/h5-7,14,17H,4,8-13H2,1-3H3,(H,20,25)(H2,21,22,23);1H.
What are the key properties of 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111634422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).