N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H30IN3O — CID 110956733

IUPACN-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCCC1.I
InChIInChI=1S/C19H29N3O.HI/c1-2-20-19(22-12-6-7-13-22)21-15-17-11-8-14-23-18(17)16-9-4-3-5-10-16;/h3-5,9-10,17-18H,2,6-8,11-15H2,1H3,(H,20,21);1H
InChIKeyZDOHYJXMZBSFNC-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.83
Rot. Bonds4

About N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110956733) has the molecular formula C19H30IN3O and a molecular weight of 443.37 g/mol. Its IUPAC name is N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110956733
Molecular FormulaC19H30IN3O
Molecular Weight443.37 g/mol
Exact Mass443.14
IUPAC NameN-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCCC1.I
InChIInChI=1S/C19H29N3O.HI/c1-2-20-19(22-12-6-7-13-22)21-15-17-11-8-14-23-18(17)16-9-4-3-5-10-16;/h3-5,9-10,17-18H,2,6-8,11-15H2,1H3,(H,20,21);1H
InChIKeyZDOHYJXMZBSFNC-UHFFFAOYSA-N
XLogP3.83
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166486
N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485610
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119160801
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
N'-[(2-phenyloxan-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111075066
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
4-benzylidene-N-ethyl-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415269
methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253811

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110956733) is N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZDOHYJXMZBSFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.HI/c1-2-20-19(22-12-6-7-13-22)21-15-17-11-8-14-23-18(17)16-9-4-3-5-10-16;/h3-5,9-10,17-18H,2,6-8,11-15H2,1H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110956733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).