N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C18H29IN4O — CID 111622059

IUPACN,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-6-11-19-18(21-13-17(23)22(4)5)20-12-15(3)16-9-7-14(2)8-10-16;/h6-10,15H,1,11-13H2,2-5H3,(H2,19,20,21);1H
InChIKeyNJBQEMQYFUDUNU-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.53
Rot. Bonds7

About N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111622059) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111622059
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC NameN,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-6-11-19-18(21-13-17(23)22(4)5)20-12-15(3)16-9-7-14(2)8-10-16;/h6-10,15H,1,11-13H2,2-5H3,(H2,19,20,21);1H
InChIKeyNJBQEMQYFUDUNU-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111622652
2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111324281
N,N-dimethyl-2-[[[methyl-[(4-methylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111289549
2-[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111659677
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111621583
2-[[[(2-methoxy-3,3-dimethylbutyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111548401
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111585740

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111622059) is N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC(C)c1ccc(C)cc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is NJBQEMQYFUDUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-6-11-19-18(21-13-17(23)22(4)5)20-12-15(3)16-9-7-14(2)8-10-16;/h6-10,15H,1,11-13H2,2-5H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111622059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).