1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C21H40IN5O2 — CID 119158572

IUPAC1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCOC(C)(C)C2)CCCCC1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C21H39N5O2.HI/c1-20(2)16-26(12-13-28-20)21(10-6-5-7-11-21)15-23-19(22-3)24-17-8-9-18(27)25(4)14-17;/h17H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyONSRCUYQBUBGMA-UHFFFAOYSA-N
MW521.49 g/mol
LogP2.20
Rot. Bonds4

About 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119158572) has the molecular formula C21H40IN5O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119158572
Molecular FormulaC21H40IN5O2
Molecular Weight521.49 g/mol
Exact Mass521.22
IUPAC Name1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCOC(C)(C)C2)CCCCC1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C21H39N5O2.HI/c1-20(2)16-26(12-13-28-20)21(10-6-5-7-11-21)15-23-19(22-3)24-17-8-9-18(27)25(4)14-17;/h17H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyONSRCUYQBUBGMA-UHFFFAOYSA-N
XLogP2.20
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 52.20
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-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119162414
1-amino-N-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119883003
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119158570
(2S)-2-amino-N-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]butanamide
CID 119882992
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111140323
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162519
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 119156311
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156263
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994384
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156266

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119158572) is 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is C/N=C(/NCC1(N2CCOC(C)(C)C2)CCCCC1)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is ONSRCUYQBUBGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2.HI/c1-20(2)16-26(12-13-28-20)21(10-6-5-7-11-21)15-23-19(22-3)24-17-8-9-18(27)25(4)14-17;/h17H,5-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119158572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).