N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C22H31IN4O3 — CID 109461173

IUPACN-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N\C)Nc2cccc(OCCCOC)c2)c1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-17-8-5-9-18(14-17)25-21(27)16-24-22(23-2)26-19-10-6-11-20(15-19)29-13-7-12-28-3;/h5-6,8-11,14-15H,4,7,12-13,16H2,1-3H3,(H,25,27)(H2,23,24,26);1H
InChIKeyYRVYWDWEKMEPDX-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.91
Rot. Bonds10

About N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 109461173) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID109461173
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N\C)Nc2cccc(OCCCOC)c2)c1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-17-8-5-9-18(14-17)25-21(27)16-24-22(23-2)26-19-10-6-11-20(15-19)29-13-7-12-28-3;/h5-6,8-11,14-15H,4,7,12-13,16H2,1-3H3,(H,25,27)(H2,23,24,26);1H
InChIKeyYRVYWDWEKMEPDX-UHFFFAOYSA-N
XLogP3.91
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111239456
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109460343
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461157
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 109461173) is N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCc1cccc(NC(=O)CN/C(=N\C)Nc2cccc(OCCCOC)c2)c1.I.
What is the InChIKey of N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is YRVYWDWEKMEPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-17-8-5-9-18(14-17)25-21(27)16-24-22(23-2)26-19-10-6-11-20(15-19)29-13-7-12-28-3;/h5-6,8-11,14-15H,4,7,12-13,16H2,1-3H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 109461173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).