N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide

C22H30N4O3 — CID 111273291

IUPACN-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(OC)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C22H30N4O3/c1-4-23-22(26(2)16-17-29-20-8-6-5-7-9-20)25-15-14-24-21(27)18-10-12-19(28-3)13-11-18/h5-13H,4,14-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyVBYGPNQEMAWLOF-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.40
Rot. Bonds10

About N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide

N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide (PubChem CID 111273291) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
PubChem CID111273291
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(OC)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C22H30N4O3/c1-4-23-22(26(2)16-17-29-20-8-6-5-7-9-20)25-15-14-24-21(27)18-10-12-19(28-3)13-11-18/h5-13H,4,14-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyVBYGPNQEMAWLOF-UHFFFAOYSA-N
XLogP2.40
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111271583
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111158408
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111272396

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide (CID 111273291) is N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\CCNC(=O)c1ccc(OC)cc1)N(C)CCOc1ccccc1.
What is the InChIKey of N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide?
The InChIKey is VBYGPNQEMAWLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-23-22(26(2)16-17-29-20-8-6-5-7-9-20)25-15-14-24-21(27)18-10-12-19(28-3)13-11-18/h5-13H,4,14-17H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide?
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide has a molecular weight of 398.51 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111273291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).