2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

C22H38IN5O — CID 111497228

IUPAC2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-23-21(24-13-18-28-20-9-5-3-6-10-20)25-19-22(11-16-26(2)17-12-22)27-14-7-4-8-15-27;/h3,5-6,9-10H,4,7-8,11-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyGQZXPJVNMKDOHR-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.80
Rot. Bonds7

About 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111497228) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111497228
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-23-21(24-13-18-28-20-9-5-3-6-10-20)25-19-22(11-16-26(2)17-12-22)27-14-7-4-8-15-27;/h3,5-6,9-10H,4,7-8,11-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyGQZXPJVNMKDOHR-UHFFFAOYSA-N
XLogP2.80
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497406
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111497736
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111497938
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497947
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111497737
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497931
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988676
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111497228) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is GQZXPJVNMKDOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-23-21(24-13-18-28-20-9-5-3-6-10-20)25-19-22(11-16-26(2)17-12-22)27-14-7-4-8-15-27;/h3,5-6,9-10H,4,7-8,11-19H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111497228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).