3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide

C23H32N4O2 — CID 111403709

IUPAC3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C23H32N4O2/c1-4-25-23(27-17-19-10-8-13-21(16-19)22(28)24-3)26-14-9-15-29-18(2)20-11-6-5-7-12-20/h5-8,10-13,16,18H,4,9,14-15,17H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyMKPUMHGAMZEWJG-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.27
Rot. Bonds10

About 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide

3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111403709) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111403709
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C23H32N4O2/c1-4-25-23(27-17-19-10-8-13-21(16-19)22(28)24-3)26-14-9-15-29-18(2)20-11-6-5-7-12-20/h5-8,10-13,16,18H,4,9,14-15,17H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyMKPUMHGAMZEWJG-UHFFFAOYSA-N
XLogP3.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403732
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
N-benzyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403125
methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111402761
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402949
3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111390376
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111410742

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 111403709) is 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCOC(C)c1ccccc1.
What is the InChIKey of 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is MKPUMHGAMZEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-25-23(27-17-19-10-8-13-21(16-19)22(28)24-3)26-14-9-15-29-18(2)20-11-6-5-7-12-20/h5-8,10-13,16,18H,4,9,14-15,17H2,1-3H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide?
3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111403709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).