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

C17H29IN4O2 — CID 111606934

IUPACN-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NCC(C)(C)OC.I
InChIInChI=1S/C17H28N4O2.HI/c1-13-7-6-8-14(11-13)15(22)19-9-10-20-16(18-4)21-12-17(2,3)23-5;/h6-8,11H,9-10,12H2,1-5H3,(H,19,22)(H2,18,20,21);1H
InChIKeySACCTNSLAPHHMS-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.93
Rot. Bonds7

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

N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111606934) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111606934
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NCC(C)(C)OC.I
InChIInChI=1S/C17H28N4O2.HI/c1-13-7-6-8-14(11-13)15(22)19-9-10-20-16(18-4)21-12-17(2,3)23-5;/h6-8,11H,9-10,12H2,1-5H3,(H,19,22)(H2,18,20,21);1H
InChIKeySACCTNSLAPHHMS-UHFFFAOYSA-N
XLogP1.93
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.93
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

3-fluoro-N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111605092
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111606460
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-ethyl-3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111605791
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111575884
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111131865
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111607009
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111606934) is N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is C/N=C(/NCCNC(=O)c1cccc(C)c1)NCC(C)(C)OC.I.
What is the InChIKey of N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is SACCTNSLAPHHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13-7-6-8-14(11-13)15(22)19-9-10-20-16(18-4)21-12-17(2,3)23-5;/h6-8,11H,9-10,12H2,1-5H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111606934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).