N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C15H26IN5O2 — CID 111585740

IUPACN,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C15H25N5O2.HI/c1-6-7-16-15(18-10-14(21)20(4)5)17-9-12-8-13(11(2)3)19-22-12;/h6,8,11H,1,7,9-10H2,2-5H3,(H2,16,17,18);1H
InChIKeyGAAUIDCUMBZUDN-UHFFFAOYSA-N
MW435.31 g/mol
LogP1.73
Rot. Bonds7

About N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111585740) has the molecular formula C15H26IN5O2 and a molecular weight of 435.31 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111585740
Molecular FormulaC15H26IN5O2
Molecular Weight435.31 g/mol
Exact Mass435.11
IUPAC NameN,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C15H25N5O2.HI/c1-6-7-16-15(18-10-14(21)20(4)5)17-9-12-8-13(11(2)3)19-22-12;/h6,8,11H,1,7,9-10H2,2-5H3,(H2,16,17,18);1H
InChIKeyGAAUIDCUMBZUDN-UHFFFAOYSA-N
XLogP1.73
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
2-[[(3-ethoxypropylamino)-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111586668
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111517395
N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111586329
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N-tert-butyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111584064
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111517396
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111622059
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111586858
2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111587564
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111585740) is N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCc1cc(C(C)C)no1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is GAAUIDCUMBZUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.HI/c1-6-7-16-15(18-10-14(21)20(4)5)17-9-12-8-13(11(2)3)19-22-12;/h6,8,11H,1,7,9-10H2,2-5H3,(H2,16,17,18);1H.
What are the key properties of N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).