N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide

C18H27IN4O2 — CID 119160448

IUPACN,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1c(CN/C(=N/CC(=O)N(C)C)NC(C)C)oc2ccccc12.I
InChIInChI=1S/C18H26N4O2.HI/c1-12(2)21-18(20-11-17(23)22(4)5)19-10-16-13(3)14-8-6-7-9-15(14)24-16;/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyJAQBOOXPJJGCNI-UHFFFAOYSA-N
MW458.34 g/mol
LogP2.89
Rot. Bonds5

About N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 119160448) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID119160448
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC NameN,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1c(CN/C(=N/CC(=O)N(C)C)NC(C)C)oc2ccccc12.I
InChIInChI=1S/C18H26N4O2.HI/c1-12(2)21-18(20-11-17(23)22(4)5)19-10-16-13(3)14-8-6-7-9-15(14)24-16;/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyJAQBOOXPJJGCNI-UHFFFAOYSA-N
XLogP2.89
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclohexylamino)-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111603382
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119160450
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111603896
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
1-(4-hydroxy-2-methylpentyl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]urea
CID 111455542
1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
N,N-dimethyl-4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111603319
2-[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111603099
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302
2-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 83620719
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide (CID 119160448) is N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide is Cc1c(CN/C(=N/CC(=O)N(C)C)NC(C)C)oc2ccccc12.I.
What is the InChIKey of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is JAQBOOXPJJGCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-12(2)21-18(20-11-17(23)22(4)5)19-10-16-13(3)14-8-6-7-9-15(14)24-16;/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 119160448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).