1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C24H34N4O — CID 109409652

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCCC1)NCC(CO)c1ccccc1
InChIInChI=1S/C24H34N4O/c1-25-24(27-17-23(19-29)20-10-4-2-5-11-20)26-16-21-12-6-7-13-22(21)18-28-14-8-3-9-15-28/h2,4-7,10-13,23,29H,3,8-9,14-19H2,1H3,(H2,25,26,27)
InChIKeyBYAWYVMKDBUAMF-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.11
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 109409652) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID109409652
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCCC1)NCC(CO)c1ccccc1
InChIInChI=1S/C24H34N4O/c1-25-24(27-17-23(19-29)20-10-4-2-5-11-20)26-16-21-12-6-7-13-22(21)18-28-14-8-3-9-15-28/h2,4-7,10-13,23,29H,3,8-9,14-19H2,1H3,(H2,25,26,27)
InChIKeyBYAWYVMKDBUAMF-UHFFFAOYSA-N
XLogP3.11
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109408802
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 111547186
1-tert-butyl-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966961
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109410792
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410120
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409608
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109410943
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 109409652) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CN1CCCCC1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BYAWYVMKDBUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-25-24(27-17-23(19-29)20-10-4-2-5-11-20)26-16-21-12-6-7-13-22(21)18-28-14-8-3-9-15-28/h2,4-7,10-13,23,29H,3,8-9,14-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 394.56 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109409652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).