1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C19H37IN4O2 — CID 119152692

IUPAC1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCCCC1)NC1CCN(CC2CCOC2)CC1.I
InChIInChI=1S/C19H36N4O2.HI/c1-20-18(21-15-19(24)8-3-2-4-9-19)22-17-5-10-23(11-6-17)13-16-7-12-25-14-16;/h16-17,24H,2-15H2,1H3,(H2,20,21,22);1H
InChIKeyVCSVQAOCUQMSJE-UHFFFAOYSA-N
MW480.44 g/mol
LogP1.97
Rot. Bonds5

About 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 119152692) has the molecular formula C19H37IN4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID119152692
Molecular FormulaC19H37IN4O2
Molecular Weight480.44 g/mol
Exact Mass480.20
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCCCC1)NC1CCN(CC2CCOC2)CC1.I
InChIInChI=1S/C19H36N4O2.HI/c1-20-18(21-15-19(24)8-3-2-4-9-19)22-17-5-10-23(11-6-17)13-16-7-12-25-14-16;/h16-17,24H,2-15H2,1H3,(H2,20,21,22);1H
InChIKeyVCSVQAOCUQMSJE-UHFFFAOYSA-N
XLogP1.97
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
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-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996430
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104143
2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111996440
1-cyclobutyl-3-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119153825
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
1-ethyl-2-(2-ethylbutyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111997151
1-[(1-hydroxycyclobutyl)methyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]-2-methylguanidine
CID 119156095
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 119152681
1-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111978435

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 119152692) is 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is C/N=C(\NCC1(O)CCCCC1)NC1CCN(CC2CCOC2)CC1.I.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is VCSVQAOCUQMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.HI/c1-20-18(21-15-19(24)8-3-2-4-9-19)22-17-5-10-23(11-6-17)13-16-7-12-25-14-16;/h16-17,24H,2-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 119152692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).