4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C20H35IN4O2 — CID 111875076

IUPAC4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCOCCC(C)C.I
InChIInChI=1S/C20H34N4O2.HI/c1-6-21-20(22-12-14-26-13-11-16(2)3)23-15-17-7-9-18(10-8-17)19(25)24(4)5;/h7-10,16H,6,11-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyAGYXJBZPQJSWGC-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.12
Rot. Bonds10

About 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111875076) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111875076
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCOCCC(C)C.I
InChIInChI=1S/C20H34N4O2.HI/c1-6-21-20(22-12-14-26-13-11-16(2)3)23-15-17-7-9-18(10-8-17)19(25)24(4)5;/h7-10,16H,6,11-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyAGYXJBZPQJSWGC-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.12
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

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111971713
2-[[N'-[(4-bromophenyl)methyl]-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754046
4-[[[ethylamino-[2-(2-propan-2-ylphenoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111560812
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
N-ethyl-3-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]benzamide
CID 111970950
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111233753
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
N-[4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111971323
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111875076) is 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCOCCC(C)C.I.
What is the InChIKey of 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AGYXJBZPQJSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-6-21-20(22-12-14-26-13-11-16(2)3)23-15-17-7-9-18(10-8-17)19(25)24(4)5;/h7-10,16H,6,11-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111875076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).