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

C20H22FIN4O — CID 111361612

IUPACN-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCc2ccccc2F)c1.I
InChIInChI=1S/C20H21FN4O.HI/c1-3-15-7-6-9-17(13-15)25-19(26)14-24-20(22-2)23-12-11-16-8-4-5-10-18(16)21;/h1,4-10,13H,11-12,14H2,2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMSQPOQQTXIDRGN-UHFFFAOYSA-N
MW480.33 g/mol
LogP2.77
Rot. Bonds6

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

N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111361612) has the molecular formula C20H22FIN4O and a molecular weight of 480.33 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111361612
Molecular FormulaC20H22FIN4O
Molecular Weight480.33 g/mol
Exact Mass480.08
IUPAC NameN-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCc2ccccc2F)c1.I
InChIInChI=1S/C20H21FN4O.HI/c1-3-15-7-6-9-17(13-15)25-19(26)14-24-20(22-2)23-12-11-16-8-4-5-10-18(16)21;/h1,4-10,13H,11-12,14H2,2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMSQPOQQTXIDRGN-UHFFFAOYSA-N
XLogP2.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111215480
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
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111692133
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111577140
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863719
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111197480
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111361612) is N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCc2ccccc2F)c1.I.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is MSQPOQQTXIDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O.HI/c1-3-15-7-6-9-17(13-15)25-19(26)14-24-20(22-2)23-12-11-16-8-4-5-10-18(16)21;/h1,4-10,13H,11-12,14H2,2H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 480.33 g/mol, XLogP of 2.77, 6 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-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111361612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).