N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide

C16H27IN4O — CID 110966053

IUPACN-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C16H26N4O.HI/c1-16(2,3)20-15(17-4)19-12-8-11-18-14(21)13-9-6-5-7-10-13;/h5-7,9-10H,8,11-12H2,1-4H3,(H,18,21)(H2,17,19,20);1H
InChIKeyMPZZVRKMFDNLJU-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.39
Rot. Bonds5

About N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide

N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide (PubChem CID 110966053) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
PubChem CID110966053
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC NameN-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C16H26N4O.HI/c1-16(2,3)20-15(17-4)19-12-8-11-18-14(21)13-9-6-5-7-10-13;/h5-7,9-10H,8,11-12H2,1-4H3,(H,18,21)(H2,17,19,20);1H
InChIKeyMPZZVRKMFDNLJU-UHFFFAOYSA-N
XLogP2.39
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
CID 56801502
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 110965595
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222186
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide (CID 110966053) is N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1ccccc1)NC(C)(C)C.I.
What is the InChIKey of N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
The InChIKey is MPZZVRKMFDNLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-16(2,3)20-15(17-4)19-12-8-11-18-14(21)13-9-6-5-7-10-13;/h5-7,9-10H,8,11-12H2,1-4H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide?
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 110966053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).