2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

C23H32N4O4 — CID 111985933

IUPAC2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CCCN/C(=N/C)NCc2cccc(OCC(N)=O)c2)ccc1OC
InChIInChI=1S/C23H32N4O4/c1-4-30-21-14-17(10-11-20(21)29-3)8-6-12-26-23(25-2)27-15-18-7-5-9-19(13-18)31-16-22(24)28/h5,7,9-11,13-14H,4,6,8,12,15-16H2,1-3H3,(H2,24,28)(H2,25,26,27)
InChIKeyWKVASAHIBBCFIS-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.26
Rot. Bonds12

About 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111985933) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111985933
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CCCN/C(=N/C)NCc2cccc(OCC(N)=O)c2)ccc1OC
InChIInChI=1S/C23H32N4O4/c1-4-30-21-14-17(10-11-20(21)29-3)8-6-12-26-23(25-2)27-15-18-7-5-9-19(13-18)31-16-22(24)28/h5,7,9-11,13-14H,4,6,8,12,15-16H2,1-3H3,(H2,24,28)(H2,25,26,27)
InChIKeyWKVASAHIBBCFIS-UHFFFAOYSA-N
XLogP2.26
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
1-[(3-cyanophenyl)methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574717
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111575031
methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111574187
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111985933) is 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is CCOc1cc(CCCN/C(=N/C)NCc2cccc(OCC(N)=O)c2)ccc1OC.
What is the InChIKey of 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is WKVASAHIBBCFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-4-30-21-14-17(10-11-20(21)29-3)8-6-12-26-23(25-2)27-15-18-7-5-9-19(13-18)31-16-22(24)28/h5,7,9-11,13-14H,4,6,8,12,15-16H2,1-3H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 428.53 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111985933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).