N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide

C18H28N4O2 — CID 111419471

IUPACN,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N(C)CCOc1ccccc1C
InChIInChI=1S/C18H28N4O2/c1-6-11-19-18(20-14-17(23)21(3)4)22(5)12-13-24-16-10-8-7-9-15(16)2/h6-10H,1,11-14H2,2-5H3,(H,19,20)
InChIKeyCYLAQLGBGCTUEM-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.53
Rot. Bonds8

About N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide (PubChem CID 111419471) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
PubChem CID111419471
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N(C)CCOc1ccccc1C
InChIInChI=1S/C18H28N4O2/c1-6-11-19-18(20-14-17(23)21(3)4)22(5)12-13-24-16-10-8-7-9-15(16)2/h6-10H,1,11-14H2,2-5H3,(H,19,20)
InChIKeyCYLAQLGBGCTUEM-UHFFFAOYSA-N
XLogP1.53
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111308410
N,N-dimethyl-2-[[[methyl-[(4-methylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111289549
2-[[ethylamino-[3-(2-methylphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111785987
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
CID 54876653
2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110038523
2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043724
N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 60675961
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
2-[[(2-methoxyethylamino)-[methyl-[2-(4-methylphenoxy)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038503
2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501745
3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine
CID 111419539
2-anilino-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 119695619

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide (CID 111419471) is N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide is C=CCN/C(=N\CC(=O)N(C)C)N(C)CCOc1ccccc1C.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide?
The InChIKey is CYLAQLGBGCTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-6-11-19-18(20-14-17(23)21(3)4)22(5)12-13-24-16-10-8-7-9-15(16)2/h6-10H,1,11-14H2,2-5H3,(H,19,20).
What are the key properties of N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide has a molecular weight of 332.45 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111419471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).