N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C20H33IN4O3 — CID 111661892

IUPACN,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(OCCN(C)/C(=N/CC(=O)N(C)C)NCC2CCCO2)cc1.I
InChIInChI=1S/C20H32N4O3.HI/c1-16-7-9-17(10-8-16)27-13-11-24(4)20(22-15-19(25)23(2)3)21-14-18-6-5-12-26-18;/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,22);1H
InChIKeySJYRJCGMADLABU-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.14
Rot. Bonds8

About N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111661892) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111661892
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC NameN,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(OCCN(C)/C(=N/CC(=O)N(C)C)NCC2CCCO2)cc1.I
InChIInChI=1S/C20H32N4O3.HI/c1-16-7-9-17(10-8-16)27-13-11-24(4)20(22-15-19(25)23(2)3)21-14-18-6-5-12-26-18;/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,22);1H
InChIKeySJYRJCGMADLABU-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[[methyl(2-phenoxyethyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037589
2-[[(2-methoxyethylamino)-[methyl-[2-(4-methylphenoxy)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038503
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111308270
2-[[[4-(4-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049519
1-[2-(4-methylphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47133756
N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042804
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 134049973
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541432
2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049311
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 111661892) is N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is Cc1ccc(OCCN(C)/C(=N/CC(=O)N(C)C)NCC2CCCO2)cc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SJYRJCGMADLABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-16-7-9-17(10-8-16)27-13-11-24(4)20(22-15-19(25)23(2)3)21-14-18-6-5-12-26-18;/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111661892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).