4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

C23H32N4O2 — CID 111685392

IUPAC4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C23H32N4O2/c1-6-24-23(25-15-18(3)29-21-9-7-8-17(2)14-21)26-16-19-10-12-20(13-11-19)22(28)27(4)5/h7-14,18H,6,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyLRGQPNKETHKZHN-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.22
Rot. Bonds8

About 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111685392) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111685392
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C23H32N4O2/c1-6-24-23(25-15-18(3)29-21-9-7-8-17(2)14-21)26-16-19-10-12-20(13-11-19)22(28)27(4)5/h7-14,18H,6,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyLRGQPNKETHKZHN-UHFFFAOYSA-N
XLogP3.22
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
4-[[[ethylamino-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111679221
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502474
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 109404443
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685950
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679898
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111686147
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111685944

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111685392) is 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is LRGQPNKETHKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-6-24-23(25-15-18(3)29-21-9-7-8-17(2)14-21)26-16-19-10-12-20(13-11-19)22(28)27(4)5/h7-14,18H,6,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111685392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).