1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine

C20H34N4O — CID 109408601

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC(CO)c1ccccc1)NC[C@H]1CCCN1CC(C)C
InChIInChI=1S/C20H34N4O/c1-16(2)14-24-11-7-10-19(24)13-23-20(21-3)22-12-18(15-25)17-8-5-4-6-9-17/h4-6,8-9,16,18-19,25H,7,10-15H2,1-3H3,(H2,21,22,23)/t18?,19-/m1/s1
InChIKeyMGWCSHUMBBCMPB-MUMRKEEXSA-N
MW346.52 g/mol
LogP2.05
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 109408601) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID109408601
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC(CO)c1ccccc1)NC[C@H]1CCCN1CC(C)C
InChIInChI=1S/C20H34N4O/c1-16(2)14-24-11-7-10-19(24)13-23-20(21-3)22-12-18(15-25)17-8-5-4-6-9-17/h4-6,8-9,16,18-19,25H,7,10-15H2,1-3H3,(H2,21,22,23)/t18?,19-/m1/s1
InChIKeyMGWCSHUMBBCMPB-MUMRKEEXSA-N
XLogP2.05
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.05
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

1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109408737
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109409785
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-(2,3-diphenylpropyl)-2-methyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
CID 109389500
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109408309
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111764529
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine (CID 109408601) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine is C/N=C(/NCC(CO)c1ccccc1)NC[C@H]1CCCN1CC(C)C.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is MGWCSHUMBBCMPB-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H34N4O/c1-16(2)14-24-11-7-10-19(24)13-23-20(21-3)22-12-18(15-25)17-8-5-4-6-9-17/h4-6,8-9,16,18-19,25H,7,10-15H2,1-3H3,(H2,21,22,23)/t18?,19-/m1/s1.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.05, 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-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 109408601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).