N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

C20H26ClIN4O2 — CID 111305322

IUPACN-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-3-22-20(25(2)14-15-5-4-6-17(21)13-15)24-12-11-23-19(27)16-7-9-18(26)10-8-16;/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyKDZBESSBCQKSBE-UHFFFAOYSA-N
MW516.81 g/mol
LogP3.49
Rot. Bonds7

About N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (PubChem CID 111305322) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
PubChem CID111305322
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC NameN-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-3-22-20(25(2)14-15-5-4-6-17(21)13-15)24-12-11-23-19(27)16-7-9-18(26)10-8-16;/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyKDZBESSBCQKSBE-UHFFFAOYSA-N
XLogP3.49
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 53.49
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-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111367838
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111271583
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111305603
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
3-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111305542
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-sulfamoylethyl)guanidine
CID 111305923
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111272396
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111305787
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-enylguanidine
CID 111305215

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (CID 111305322) is N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(O)cc1)N(C)Cc1cccc(Cl)c1.I.
What is the InChIKey of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The InChIKey is KDZBESSBCQKSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2.HI/c1-3-22-20(25(2)14-15-5-4-6-17(21)13-15)24-12-11-23-19(27)16-7-9-18(26)10-8-16;/h4-10,13,26H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,27);1H.
What are the key properties of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide has a molecular weight of 516.81 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111305322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).