2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide

C21H28ClIN4O2 — CID 111277122

IUPAC2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-3-23-21(26-14-15-28-17-10-8-16(2)9-11-17)25-13-12-24-20(27)18-6-4-5-7-19(18)22;/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyVBBULPCGBXMGTG-UHFFFAOYSA-N
MW530.84 g/mol
LogP3.63
Rot. Bonds9

About 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111277122) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID111277122
Molecular FormulaC21H28ClIN4O2
Molecular Weight530.84 g/mol
Exact Mass530.09
IUPAC Name2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-3-23-21(26-14-15-28-17-10-8-16(2)9-11-17)25-13-12-24-20(27)18-6-4-5-7-19(18)22;/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyVBBULPCGBXMGTG-UHFFFAOYSA-N
XLogP3.63
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 53.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111277131
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111882398
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783764
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
2-chloro-N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]benzamide
CID 111123905
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
CID 111276424
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111409987
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111004866

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide (CID 111277122) is 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1Cl)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is VBBULPCGBXMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-3-23-21(26-14-15-28-17-10-8-16(2)9-11-17)25-13-12-24-20(27)18-6-4-5-7-19(18)22;/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111277122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).