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

C20H23IN4O2 — CID 111215480

IUPACN-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCc2ccccc2OC)c1.I
InChIInChI=1S/C20H22N4O2.HI/c1-4-15-8-7-10-17(12-15)24-19(25)14-23-20(21-2)22-13-16-9-5-6-11-18(16)26-3;/h1,5-12H,13-14H2,2-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyVLQCUAUWPPGHGP-UHFFFAOYSA-N
MW478.33 g/mol
LogP2.60
Rot. Bonds6

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

N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111215480) has the molecular formula C20H23IN4O2 and a molecular weight of 478.33 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111215480
Molecular FormulaC20H23IN4O2
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC NameN-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCc2ccccc2OC)c1.I
InChIInChI=1S/C20H22N4O2.HI/c1-4-15-8-7-10-17(12-15)24-19(25)14-23-20(21-2)22-13-16-9-5-6-11-18(16)26-3;/h1,5-12H,13-14H2,2-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyVLQCUAUWPPGHGP-UHFFFAOYSA-N
XLogP2.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111577140
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111215483
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111197480
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111342471
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111340087

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111215480) is N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCc2ccccc2OC)c1.I.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VLQCUAUWPPGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.HI/c1-4-15-8-7-10-17(12-15)24-19(25)14-23-20(21-2)22-13-16-9-5-6-11-18(16)26-3;/h1,5-12H,13-14H2,2-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 478.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111215480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).