2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H32IN5O2 — CID 110034920

IUPAC2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1cc2ccccc2[nH]1)NCC1CCCCO1.I
InChIInChI=1S/C21H31N5O2.HI/c1-26(2)20(27)15-24-21(23-14-18-8-5-6-12-28-18)22-11-10-17-13-16-7-3-4-9-19(16)25-17;/h3-4,7,9,13,18,25H,5-6,8,10-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyKNPYHRRFFHMHPN-UHFFFAOYSA-N
MW513.42 g/mol
LogP2.52
Rot. Bonds7

About 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034920) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034920
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC Name2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1cc2ccccc2[nH]1)NCC1CCCCO1.I
InChIInChI=1S/C21H31N5O2.HI/c1-26(2)20(27)15-24-21(23-14-18-8-5-6-12-28-18)22-11-10-17-13-16-7-3-4-9-19(16)25-17;/h3-4,7,9,13,18,25H,5-6,8,10-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyKNPYHRRFFHMHPN-UHFFFAOYSA-N
XLogP2.52
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
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

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(3-phenylpropylamino)methylidene]amino]acetamide
CID 111903609
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
2-[[[2-(1H-indol-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035393
2-[[[2-(1H-indol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036343
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
N,N-dimethyl-2-[[[(2-methyl-2-phenylpropyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110035855
2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034374
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]acetamide
CID 111139967
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139660

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034920) is 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1cc2ccccc2[nH]1)NCC1CCCCO1.I.
What is the InChIKey of 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KNPYHRRFFHMHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-26(2)20(27)15-24-21(23-14-18-8-5-6-12-28-18)22-11-10-17-13-16-7-3-4-9-19(16)25-17;/h3-4,7,9,13,18,25H,5-6,8,10-12,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).