N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide

C21H35IN4O2 — CID 111383507

IUPACN-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-22-20(24-15-18(26)25-21(2,3)4)23-14-17-12-9-13-27-19(17)16-10-7-6-8-11-16;/h6-8,10-11,17,19H,5,9,12-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMUVXENBCLUJGJH-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.24
Rot. Bonds6

About N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111383507) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111383507
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-22-20(24-15-18(26)25-21(2,3)4)23-14-17-12-9-13-27-19(17)16-10-7-6-8-11-16;/h6-8,10-11,17,19H,5,9,12-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMUVXENBCLUJGJH-UHFFFAOYSA-N
XLogP3.24
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.24
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-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111663622
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111712526
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703780
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770914
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide (CID 111383507) is N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is MUVXENBCLUJGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-5-22-20(24-15-18(26)25-21(2,3)4)23-14-17-12-9-13-27-19(17)16-10-7-6-8-11-16;/h6-8,10-11,17,19H,5,9,12-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).