N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide

C23H32N4O3 — CID 111241599

IUPACN-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H32N4O3/c1-5-24-23(26-17-22(28)25-16-19-9-7-6-8-10-19)27(2)14-13-18-11-12-20(29-3)21(15-18)30-4/h6-12,15H,5,13-14,16-17H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyQHKORRPUICOVKI-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.46
Rot. Bonds10

About N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide

N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide (PubChem CID 111241599) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
PubChem CID111241599
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H32N4O3/c1-5-24-23(26-17-22(28)25-16-19-9-7-6-8-10-19)27(2)14-13-18-11-12-20(29-3)21(15-18)30-4/h6-12,15H,5,13-14,16-17H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyQHKORRPUICOVKI-UHFFFAOYSA-N
XLogP2.46
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-1-methylguanidine
CID 111241441
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111241741
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
CID 111241001
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111241383

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide?
The IUPAC name of N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide (CID 111241599) is N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)NCc1ccccc1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide?
The InChIKey is QHKORRPUICOVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-24-23(26-17-22(28)25-16-19-9-7-6-8-10-19)27(2)14-13-18-11-12-20(29-3)21(15-18)30-4/h6-12,15H,5,13-14,16-17H2,1-4H3,(H,24,26)(H,25,28).
What are the key properties of N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide?
N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide has a molecular weight of 412.53 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111241599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).