2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H33IN6O2 — CID 111363972

IUPAC2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1nc(CN/C(=N\CC(=O)N(C)C)NCCCN(C)c2ccccc2)oc1C.I
InChIInChI=1S/C21H32N6O2.HI/c1-16-17(2)29-19(25-16)14-23-21(24-15-20(28)26(3)4)22-12-9-13-27(5)18-10-7-6-8-11-18;/h6-8,10-11H,9,12-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyWSQQECIOMIYHHU-UHFFFAOYSA-N
MW528.44 g/mol
LogP2.56
Rot. Bonds9

About 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111363972) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111363972
Molecular FormulaC21H33IN6O2
Molecular Weight528.44 g/mol
Exact Mass528.17
IUPAC Name2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1nc(CN/C(=N\CC(=O)N(C)C)NCCCN(C)c2ccccc2)oc1C.I
InChIInChI=1S/C21H32N6O2.HI/c1-16-17(2)29-19(25-16)14-23-21(24-15-20(28)26(3)4)22-12-9-13-27(5)18-10-7-6-8-11-18;/h6-8,10-11H,9,12-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyWSQQECIOMIYHHU-UHFFFAOYSA-N
XLogP2.56
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111593085
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111366460
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111517395
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[N'-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366149
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111517396
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110045846

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111363972) is 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1nc(CN/C(=N\CC(=O)N(C)C)NCCCN(C)c2ccccc2)oc1C.I.
What is the InChIKey of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WSQQECIOMIYHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-16-17(2)29-19(25-16)14-23-21(24-15-20(28)26(3)4)22-12-9-13-27(5)18-10-7-6-8-11-18;/h6-8,10-11H,9,12-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111363972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).