1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C23H45N5O — CID 111497931

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C23H45N5O/c1-24-22(25-14-9-19-29-21-10-5-3-6-11-21)26-20-23(12-17-27(2)18-13-23)28-15-7-4-8-16-28/h21H,3-20H2,1-2H3,(H2,24,25,26)
InChIKeyOTCSSZHBJKFCHA-UHFFFAOYSA-N
MW407.65 g/mol
LogP2.84
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111497931) has the molecular formula C23H45N5O and a molecular weight of 407.65 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111497931
Molecular FormulaC23H45N5O
Molecular Weight407.65 g/mol
Exact Mass407.36
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C23H45N5O/c1-24-22(25-14-9-19-29-21-10-5-3-6-11-21)26-20-23(12-17-27(2)18-13-23)28-15-7-4-8-16-28/h21H,3-20H2,1-2H3,(H2,24,25,26)
InChIKeyOTCSSZHBJKFCHA-UHFFFAOYSA-N
XLogP2.84
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 52.84
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'}

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Related Compounds

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111497938
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-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111497839
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111497228
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292506
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111497931) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCC1(N2CCCCC2)CCN(C)CC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is OTCSSZHBJKFCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O/c1-24-22(25-14-9-19-29-21-10-5-3-6-11-21)26-20-23(12-17-27(2)18-13-23)28-15-7-4-8-16-28/h21H,3-20H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 407.65 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111497931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).