N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide

C18H27IN4O — CID 111161968

IUPACN-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCCCC)c1.I
InChIInChI=1S/C18H26N4O.HI/c1-4-6-7-8-12-20-18(19-3)21-14-17(23)22-16-11-9-10-15(5-2)13-16;/h2,9-11,13H,4,6-8,12,14H2,1,3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyRFKJEKVSUZDRHJ-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.97
Rot. Bonds8

About N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide

N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide (PubChem CID 111161968) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
PubChem CID111161968
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC NameN-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCCCC)c1.I
InChIInChI=1S/C18H26N4O.HI/c1-4-6-7-8-12-20-18(19-3)21-14-17(23)22-16-11-9-10-15(5-2)13-16;/h2,9-11,13H,4,6-8,12,14H2,1,3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyRFKJEKVSUZDRHJ-UHFFFAOYSA-N
XLogP2.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111692133
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
CID 111150888
N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111398907
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
CID 111073795
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]acetamide
CID 111351940
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111342471
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide (CID 111161968) is N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCCCCC)c1.I.
What is the InChIKey of N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide?
The InChIKey is RFKJEKVSUZDRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c1-4-6-7-8-12-20-18(19-3)21-14-17(23)22-16-11-9-10-15(5-2)13-16;/h2,9-11,13H,4,6-8,12,14H2,1,3H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide?
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide is sourced from PubChem (CID 111161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).