3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide

C18H26Cl2N4O2 — CID 109386945

IUPAC3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)N(C)CC1CCOC1
InChIInChI=1S/C18H26Cl2N4O2/c1-3-21-18(24(2)11-13-6-9-26-12-13)23-8-7-22-17(25)14-4-5-15(19)16(20)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyPTJFBRFRFFCCAV-UHFFFAOYSA-N
MW401.34 g/mol
LogP2.66
Rot. Bonds7

About 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide (PubChem CID 109386945) has the molecular formula C18H26Cl2N4O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide
PubChem CID109386945
Molecular FormulaC18H26Cl2N4O2
Molecular Weight401.34 g/mol
Exact Mass400.14
IUPAC Name3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)N(C)CC1CCOC1
InChIInChI=1S/C18H26Cl2N4O2/c1-3-21-18(24(2)11-13-6-9-26-12-13)23-8-7-22-17(25)14-4-5-15(19)16(20)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyPTJFBRFRFFCCAV-UHFFFAOYSA-N
XLogP2.66
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-3-methylbenzamide
CID 109386823
N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 109382805
3-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 109386131
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384321
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385075
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383595
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide (CID 109386945) is 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide is CCN/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)N(C)CC1CCOC1.
What is the InChIKey of 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide?
The InChIKey is PTJFBRFRFFCCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O2/c1-3-21-18(24(2)11-13-6-9-26-12-13)23-8-7-22-17(25)14-4-5-15(19)16(20)10-14/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide has a molecular weight of 401.34 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide is sourced from PubChem (CID 109386945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).