N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide

C16H27IN4O — CID 110965082

IUPACN-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NC(C)(C)C.I
InChIInChI=1S/C16H26N4O.HI/c1-12(21)19-14-8-6-13(7-9-14)10-11-18-15(17-5)20-16(2,3)4;/h6-9H,10-11H2,1-5H3,(H,19,21)(H2,17,18,20);1H
InChIKeyIKWYRFJCUGGVSP-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.77
Rot. Bonds4

About N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 110965082) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID110965082
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC NameN-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NC(C)(C)C.I
InChIInChI=1S/C16H26N4O.HI/c1-12(21)19-14-8-6-13(7-9-14)10-11-18-15(17-5)20-16(2,3)4;/h6-9H,10-11H2,1-5H3,(H,19,21)(H2,17,18,20);1H
InChIKeyIKWYRFJCUGGVSP-UHFFFAOYSA-N
XLogP2.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111547288
N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111611999
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111384299
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111947212
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110965810
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111173702
N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533666
N-[4-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111595768

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide (CID 110965082) is N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)NC(C)(C)C.I.
What is the InChIKey of N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is IKWYRFJCUGGVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-12(21)19-14-8-6-13(7-9-14)10-11-18-15(17-5)20-16(2,3)4;/h6-9H,10-11H2,1-5H3,(H,19,21)(H2,17,18,20);1H.
What are the key properties of N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).