3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C23H32N4O3 — CID 111987599

IUPAC3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C23H32N4O3/c1-5-24-23(26-16-21(28)18-9-11-20(30-4)12-10-18)25-14-13-17-7-6-8-19(15-17)22(29)27(2)3/h6-12,15,21,28H,5,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyQLDLYAKIPLEMAU-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.23
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111987599) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111987599
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C23H32N4O3/c1-5-24-23(26-16-21(28)18-9-11-20(30-4)12-10-18)25-14-13-17-7-6-8-19(15-17)22(29)27(2)3/h6-12,15,21,28H,5,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyQLDLYAKIPLEMAU-UHFFFAOYSA-N
XLogP2.23
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987587
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111986820
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
3-[2-[[N-ethyl-N'-[3-(4-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670546
3-[2-[[N-ethyl-N'-[(6-methoxynaphthalen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669964
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109494943
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111246509
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670116

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111987599) is 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is QLDLYAKIPLEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-24-23(26-16-21(28)18-9-11-20(30-4)12-10-18)25-14-13-17-7-6-8-19(15-17)22(29)27(2)3/h6-12,15,21,28H,5,13-14,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111987599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).