N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

C24H34N4O3 — CID 111245923

IUPACN-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESCCOc1ccc(CCN/C(=N/C)NCCCNC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C24H34N4O3/c1-4-30-21-13-12-19(18-22(21)31-5-2)14-17-28-24(25-3)27-16-9-15-26-23(29)20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,26,29)(H2,25,27,28)
InChIKeyRZEVNLHNSZFSCA-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.01
Rot. Bonds12

About N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (PubChem CID 111245923) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
PubChem CID111245923
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC NameN-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESCCOc1ccc(CCN/C(=N/C)NCCCNC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C24H34N4O3/c1-4-30-21-13-12-19(18-22(21)31-5-2)14-17-28-24(25-3)27-16-9-15-26-23(29)20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,26,29)(H2,25,27,28)
InChIKeyRZEVNLHNSZFSCA-UHFFFAOYSA-N
XLogP3.01
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.01
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'}

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Related Compounds

N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111213306
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111246245
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541467
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (CID 111245923) is N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is CCOc1ccc(CCN/C(=N/C)NCCCNC(=O)c2ccccc2)cc1OCC.
What is the InChIKey of N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The InChIKey is RZEVNLHNSZFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-4-30-21-13-12-19(18-22(21)31-5-2)14-17-28-24(25-3)27-16-9-15-26-23(29)20-10-7-6-8-11-20/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,26,29)(H2,25,27,28).
What are the key properties of N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide has a molecular weight of 426.56 g/mol, XLogP of 3.01, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111245923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).