1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C25H43N5O — CID 111767897

IUPAC1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCCN1CCC(C)CC1
InChIInChI=1S/C25H43N5O/c1-3-26-25(27-13-4-14-29-15-9-21(2)10-16-29)28-19-22-5-7-23(8-6-22)20-30-17-11-24(31)12-18-30/h5-8,21,24,31H,3-4,9-20H2,1-2H3,(H2,26,27,28)
InChIKeySTUKSBYMQXCKCV-UHFFFAOYSA-N
MW429.65 g/mol
LogP2.82
Rot. Bonds9

About 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111767897) has the molecular formula C25H43N5O and a molecular weight of 429.65 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111767897
Molecular FormulaC25H43N5O
Molecular Weight429.65 g/mol
Exact Mass429.35
IUPAC Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCCN1CCC(C)CC1
InChIInChI=1S/C25H43N5O/c1-3-26-25(27-13-4-14-29-15-9-21(2)10-16-29)28-19-22-5-7-23(8-6-22)20-30-17-11-24(31)12-18-30/h5-8,21,24,31H,3-4,9-20H2,1-2H3,(H2,26,27,28)
InChIKeySTUKSBYMQXCKCV-UHFFFAOYSA-N
XLogP2.82
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 52.82
H-Bond Donors ≤ 53
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

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
1-ethyl-3-(3-methoxypropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110976827
1-(4-ethoxybutyl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111945553
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183271
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110942845
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111767897) is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is STUKSBYMQXCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O/c1-3-26-25(27-13-4-14-29-15-9-21(2)10-16-29)28-19-22-5-7-23(8-6-22)20-30-17-11-24(31)12-18-30/h5-8,21,24,31H,3-4,9-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 429.65 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111767897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).