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

C20H33IN4O2 — CID 111760930

IUPAC1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCC(O)CC2)cc1)NCC1CCCO1.I
InChIInChI=1S/C20H32N4O2.HI/c1-21-20(23-14-19-3-2-12-26-19)22-13-16-4-6-17(7-5-16)15-24-10-8-18(25)9-11-24;/h4-7,18-19,25H,2-3,8-15H2,1H3,(H2,21,22,23);1H
InChIKeyUEAUZHDDCCRSHJ-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.11
Rot. Bonds6

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

1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111760930) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111760930
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCC(O)CC2)cc1)NCC1CCCO1.I
InChIInChI=1S/C20H32N4O2.HI/c1-21-20(23-14-19-3-2-12-26-19)22-13-16-4-6-17(7-5-16)15-24-10-8-18(25)9-11-24;/h4-7,18-19,25H,2-3,8-15H2,1H3,(H2,21,22,23);1H
InChIKeyUEAUZHDDCCRSHJ-UHFFFAOYSA-N
XLogP2.11
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.11
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-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136574
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768905
2-methyl-1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111789075
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138599
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762074
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111760930) is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCC(O)CC2)cc1)NCC1CCCO1.I.
What is the InChIKey of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is UEAUZHDDCCRSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-21-20(23-14-19-3-2-12-26-19)22-13-16-4-6-17(7-5-16)15-24-10-8-18(25)9-11-24;/h4-7,18-19,25H,2-3,8-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).