2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

C20H24ClIN4O — CID 111640257

IUPAC2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C20H23ClN4O.HI/c1-22-19(23-13-18(26)25-17-8-3-2-4-9-17)24-14-20(10-11-20)15-6-5-7-16(21)12-15;/h2-9,12H,10-11,13-14H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXMAKLEZCPNDAFG-UHFFFAOYSA-N
MW498.80 g/mol
LogP3.79
Rot. Bonds6

About 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111640257) has the molecular formula C20H24ClIN4O and a molecular weight of 498.80 g/mol. Its IUPAC name is 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111640257
Molecular FormulaC20H24ClIN4O
Molecular Weight498.80 g/mol
Exact Mass498.07
IUPAC Name2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C20H23ClN4O.HI/c1-22-19(23-13-18(26)25-17-8-3-2-4-9-17)24-14-20(10-11-20)15-6-5-7-16(21)12-15;/h2-9,12H,10-11,13-14H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXMAKLEZCPNDAFG-UHFFFAOYSA-N
XLogP3.79
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.80
LogP ≤ 53.79
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

2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111640262
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111572529
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111986305
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111986700

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111640257) is 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccccc1)NCC1(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is XMAKLEZCPNDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O.HI/c1-22-19(23-13-18(26)25-17-8-3-2-4-9-17)24-14-20(10-11-20)15-6-5-7-16(21)12-15;/h2-9,12H,10-11,13-14H2,1H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 498.80 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111640257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).