2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C22H31IN4O2 — CID 111588914

IUPAC2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCC(=O)NCCc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-17-9-10-19(15-20(17)28-3)12-14-25-22(23-2)26-16-21(27)24-13-11-18-7-5-4-6-8-18;/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyGQSJKMBYRGUOKI-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.69
Rot. Bonds9

About 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111588914) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111588914
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCC(=O)NCCc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-17-9-10-19(15-20(17)28-3)12-14-25-22(23-2)26-16-21(27)24-13-11-18-7-5-4-6-8-18;/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyGQSJKMBYRGUOKI-UHFFFAOYSA-N
XLogP2.69
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.69
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'}

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Related Compounds

2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-benzyl-N-ethyl-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111588856
N-(4-fluorophenyl)-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111588875
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751
2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111686397
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111589410
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111588914) is 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(/NCCc1ccc(C)c(OC)c1)NCC(=O)NCCc1ccccc1.I.
What is the InChIKey of 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is GQSJKMBYRGUOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-17-9-10-19(15-20(17)28-3)12-14-25-22(23-2)26-16-21(27)24-13-11-18-7-5-4-6-8-18;/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111588914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).