2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide

C21H28ClIN4O2 — CID 111281922

IUPAC2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-4-23-21(26(2)15-16-9-5-8-12-19(16)28-3)25-14-13-24-20(27)17-10-6-7-11-18(17)22;/h5-12H,4,13-15H2,1-3H3,(H,23,25)(H,24,27);1H
InChIKeyZSLFDIIIOZCULF-UHFFFAOYSA-N
MW530.84 g/mol
LogP3.79
Rot. Bonds8

About 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111281922) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID111281922
Molecular FormulaC21H28ClIN4O2
Molecular Weight530.84 g/mol
Exact Mass530.09
IUPAC Name2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-4-23-21(26(2)15-16-9-5-8-12-19(16)28-3)25-14-13-24-20(27)17-10-6-7-11-18(17)22;/h5-12H,4,13-15H2,1-3H3,(H,23,25)(H,24,27);1H
InChIKeyZSLFDIIIOZCULF-UHFFFAOYSA-N
XLogP3.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 53.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111282334
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111295056
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
N-cyclopropyl-2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111282550
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735
N-cyclopropyl-4-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111281453

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide (CID 111281922) is 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1Cl)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ZSLFDIIIOZCULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-4-23-21(26(2)15-16-9-5-8-12-19(16)28-3)25-14-13-24-20(27)17-10-6-7-11-18(17)22;/h5-12H,4,13-15H2,1-3H3,(H,23,25)(H,24,27);1H.
What are the key properties of 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111281922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).