3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide

C17H26N4O2 — CID 109385718

IUPAC3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H26N4O2/c1-3-19-17(21(2)11-14-7-8-23-12-14)20-10-13-5-4-6-15(9-13)16(18)22/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H2,18,22)(H,19,20)
InChIKeyYDBPJAKTDVJKAP-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.22
Rot. Bonds6

About 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide

3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide (PubChem CID 109385718) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
PubChem CID109385718
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H26N4O2/c1-3-19-17(21(2)11-14-7-8-23-12-14)20-10-13-5-4-6-15(9-13)16(18)22/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H2,18,22)(H,19,20)
InChIKeyYDBPJAKTDVJKAP-UHFFFAOYSA-N
XLogP1.22
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.22
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

benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
CID 109386839
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
3-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 109386131
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102
3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386343
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227
3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide (CID 109385718) is 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is YDBPJAKTDVJKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-19-17(21(2)11-14-7-8-23-12-14)20-10-13-5-4-6-15(9-13)16(18)22/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H2,18,22)(H,19,20).
What are the key properties of 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide?
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 318.42 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 109385718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).