3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C18H22ClIN4O — CID 111173987

IUPAC3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C18H21ClN4O.HI/c1-2-21-18(23-12-15-7-3-4-9-16(15)19)22-11-13-6-5-8-14(10-13)17(20)24;/h3-10H,2,11-12H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyFTMFONXISBMJAE-UHFFFAOYSA-N
MW472.76 g/mol
LogP3.31
Rot. Bonds6

About 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111173987) has the molecular formula C18H22ClIN4O and a molecular weight of 472.76 g/mol. Its IUPAC name is 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111173987
Molecular FormulaC18H22ClIN4O
Molecular Weight472.76 g/mol
Exact Mass472.05
IUPAC Name3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C18H21ClN4O.HI/c1-2-21-18(23-12-15-7-3-4-9-16(15)19)22-11-13-6-5-8-14(10-13)17(20)24;/h3-10H,2,11-12H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyFTMFONXISBMJAE-UHFFFAOYSA-N
XLogP3.31
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111173988
3-[[[[(2,4-dichlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111197903
3-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111883189
3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111360128
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111866349
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111709225
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109451702
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111174265
4-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111882731
3-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111890141

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111173987) is 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1ccccc1Cl.I.
What is the InChIKey of 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is FTMFONXISBMJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O.HI/c1-2-21-18(23-12-15-7-3-4-9-16(15)19)22-11-13-6-5-8-14(10-13)17(20)24;/h3-10H,2,11-12H2,1H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 472.76 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111173987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).