N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C23H33IN4O3 — CID 111573992

IUPACN-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCC(=O)NCc2ccccc2)ccc1OC.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-30-21-15-18(12-13-20(21)29-3)11-8-14-25-23(24-2)27-17-22(28)26-16-19-9-6-5-7-10-19;/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3,(H,26,28)(H2,24,25,27);1H
InChIKeyOUONGASXCMYJTE-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.13
Rot. Bonds11

About N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111573992) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111573992
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC NameN-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCC(=O)NCc2ccccc2)ccc1OC.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-30-21-15-18(12-13-20(21)29-3)11-8-14-25-23(24-2)27-17-22(28)26-16-19-9-6-5-7-10-19;/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3,(H,26,28)(H2,24,25,27);1H
InChIKeyOUONGASXCMYJTE-UHFFFAOYSA-N
XLogP3.13
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.13
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

2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111574163
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111574679
2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985933
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111575031
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-[(3-cyanophenyl)methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574717
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111574194
methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111574187

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111573992) is N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCC(=O)NCc2ccccc2)ccc1OC.I.
What is the InChIKey of N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is OUONGASXCMYJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-30-21-15-18(12-13-20(21)29-3)11-8-14-25-23(24-2)27-17-22(28)26-16-19-9-6-5-7-10-19;/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3,(H,26,28)(H2,24,25,27);1H.
What are the key properties of N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111573992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).