N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H29IN4O2 — CID 111418140

IUPACN-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCOc2ccccc2)c1.I
InChIInChI=1S/C21H28N4O2.HI/c1-3-23-20(26)18-10-7-9-17(15-18)16-25-21(22-2)24-13-8-14-27-19-11-5-4-6-12-19;/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyYCPQSHSUTNVNCU-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.19
Rot. Bonds9

About N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111418140) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111418140
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCOc2ccccc2)c1.I
InChIInChI=1S/C21H28N4O2.HI/c1-3-23-20(26)18-10-7-9-17(15-18)16-25-21(22-2)24-13-8-14-27-19-11-5-4-6-12-19;/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyYCPQSHSUTNVNCU-UHFFFAOYSA-N
XLogP3.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
N-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111006279
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
3-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111273062
N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111390183
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111399433

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111418140) is N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)NCCCOc2ccccc2)c1.I.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is YCPQSHSUTNVNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-3-23-20(26)18-10-7-9-17(15-18)16-25-21(22-2)24-13-8-14-27-19-11-5-4-6-12-19;/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111418140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).