3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

C21H27ClN4O2 — CID 111308094

IUPAC3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O2/c1-4-24-21(25-15-16-6-5-7-17(14-16)20(27)23-2)26(3)12-13-28-19-10-8-18(22)9-11-19/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyMKBQTFDIVCWEON-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.18
Rot. Bonds8

About 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111308094) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111308094
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN4O2/c1-4-24-21(25-15-16-6-5-7-17(14-16)20(27)23-2)26(3)12-13-28-19-10-8-18(22)9-11-19/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyMKBQTFDIVCWEON-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.18
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

3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111308049
3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
3-[[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111294394
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111288961
N-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111273983
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485
3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111281177
3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111308400

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111308094) is 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is MKBQTFDIVCWEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-4-24-21(25-15-16-6-5-7-17(14-16)20(27)23-2)26(3)12-13-28-19-10-8-18(22)9-11-19/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 402.93 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111308094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).