1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

C17H35IN4O — CID 119140085

IUPAC1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)NC(C)(C)C.I
InChIInChI=1S/C17H34N4O.HI/c1-5-18-15(20-16(2,3)4)19-14-17(8-12-22-13-9-17)21-10-6-7-11-21;/h5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyYFHXGFANEYQLFE-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.60
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119140085) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID119140085
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCC2)CCOCC1)NC(C)(C)C.I
InChIInChI=1S/C17H34N4O.HI/c1-5-18-15(20-16(2,3)4)19-14-17(8-12-22-13-9-17)21-10-6-7-11-21;/h5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyYFHXGFANEYQLFE-UHFFFAOYSA-N
XLogP2.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.60
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

1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-3-propan-2-yl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111834702
1-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834789
N-tert-butyl-2-[[ethylamino-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]methylidene]amino]acetamide
CID 111839583
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111783966
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111840340
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834301
N-ethyl-3,5-dimethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119155797
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 119156311

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 119140085) is 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCC2)CCOCC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YFHXGFANEYQLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-5-18-15(20-16(2,3)4)19-14-17(8-12-22-13-9-17)21-10-6-7-11-21;/h5-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).