1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C23H46IN5O — CID 111783966

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C23H45N5O.HI/c1-4-24-21(25-19-22(27(2)3)13-17-29-18-14-22)26-20-23(11-7-5-8-12-23)28-15-9-6-10-16-28;/h4-20H2,1-3H3,(H2,24,25,26);1H
InChIKeyUDZQMUVEUXQNAE-UHFFFAOYSA-N
MW535.56 g/mol
LogP3.46
Rot. Bonds7

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111783966) has the molecular formula C23H46IN5O and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111783966
Molecular FormulaC23H46IN5O
Molecular Weight535.56 g/mol
Exact Mass535.27
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C23H45N5O.HI/c1-4-24-21(25-19-22(27(2)3)13-17-29-18-14-22)26-20-23(11-7-5-8-12-23)28-15-9-6-10-16-28;/h4-20H2,1-3H3,(H2,24,25,26);1H
InChIKeyUDZQMUVEUXQNAE-UHFFFAOYSA-N
XLogP3.46
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
1-ethyl-3-propan-2-yl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111834702
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119140085
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834789
1-[[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111983232
1-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111965992
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111783966) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCC1(N(C)C)CCOCC1.I.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is UDZQMUVEUXQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O.HI/c1-4-24-21(25-19-22(27(2)3)13-17-29-18-14-22)26-20-23(11-7-5-8-12-23)28-15-9-6-10-16-28;/h4-20H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 535.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).