2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H31IN4O2 — CID 110045598

IUPAC2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)CCOCC1CC1.I
InChIInChI=1S/C16H30N4O2.HI/c1-13(2)10-17-16(18-11-15(21)19(3)4)20(5)8-9-22-12-14-6-7-14;/h14H,1,6-12H2,2-5H3,(H,17,18);1H
InChIKeyAFJDSDQWKCXMBI-UHFFFAOYSA-N
MW438.35 g/mol
LogP1.57
Rot. Bonds9

About 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045598) has the molecular formula C16H31IN4O2 and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110045598
Molecular FormulaC16H31IN4O2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Name2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)CCOCC1CC1.I
InChIInChI=1S/C16H30N4O2.HI/c1-13(2)10-17-16(18-11-15(21)19(3)4)20(5)8-9-22-12-14-6-7-14;/h14H,1,6-12H2,2-5H3,(H,17,18);1H
InChIKeyAFJDSDQWKCXMBI-UHFFFAOYSA-N
XLogP1.57
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045610
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045601
2-[[[2-(4-fluorophenoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419028
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058769
tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042728
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111363712
N,N-dimethyl-2-[[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110049164
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-1,2-dimethylguanidine;hydroiodide
CID 75514182
2-[[(3-ethoxypropylamino)-[methyl(2-methylprop-2-enyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049824
N-[2-(cyclopropylmethoxy)ethyl]-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119813290
2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111153157
2-[[(2-cycloheptyloxyethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576474

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045598) is 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N(C)CCOCC1CC1.I.
What is the InChIKey of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AFJDSDQWKCXMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.HI/c1-13(2)10-17-16(18-11-15(21)19(3)4)20(5)8-9-22-12-14-6-7-14;/h14H,1,6-12H2,2-5H3,(H,17,18);1H.
What are the key properties of 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 438.35 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).