3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C19H34IN5O — CID 111632341

IUPAC3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C19H33N5O.HI/c1-7-21-18(23-14-19(2,3)24(5)6)22-12-11-15-9-8-10-16(13-15)17(25)20-4;/h8-10,13H,7,11-12,14H2,1-6H3,(H,20,25)(H2,21,22,23);1H
InChIKeyNQVHUXAOPVFWFZ-UHFFFAOYSA-N
MW475.42 g/mol
LogP2.10
Rot. Bonds8

About 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632341) has the molecular formula C19H34IN5O and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632341
Molecular FormulaC19H34IN5O
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC Name3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C19H33N5O.HI/c1-7-21-18(23-14-19(2,3)24(5)6)22-12-11-15-9-8-10-16(13-15)17(25)20-4;/h8-10,13H,7,11-12,14H2,1-6H3,(H,20,25)(H2,21,22,23);1H
InChIKeyNQVHUXAOPVFWFZ-UHFFFAOYSA-N
XLogP2.10
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 52.10
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'-[(4-cyanophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634206
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631744
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631941
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632306
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632341) is 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CC(C)(C)N(C)C)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is NQVHUXAOPVFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.HI/c1-7-21-18(23-14-19(2,3)24(5)6)22-12-11-15-9-8-10-16(13-15)17(25)20-4;/h8-10,13H,7,11-12,14H2,1-6H3,(H,20,25)(H2,21,22,23);1H.
What are the key properties of 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).