1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine

C21H34N4O2 — CID 111830180

IUPAC1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCCCC1)NCC1(C)COC1
InChIInChI=1S/C21H34N4O2/c1-21(15-27-16-21)14-24-20(22-2)23-13-19(25-11-5-4-6-12-25)17-7-9-18(26-3)10-8-17/h7-10,19H,4-6,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyAKUUMWJIOMGXRA-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.42
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine

1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine (PubChem CID 111830180) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
PubChem CID111830180
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCCCC1)NCC1(C)COC1
InChIInChI=1S/C21H34N4O2/c1-21(15-27-16-21)14-24-20(22-2)23-13-19(25-11-5-4-6-12-25)17-7-9-18(26-3)10-8-17/h7-10,19H,4-6,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyAKUUMWJIOMGXRA-UHFFFAOYSA-N
XLogP2.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111837638
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111783923
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515106
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111292031
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111309658
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111837652
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine (CID 111830180) is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine is C/N=C(/NCC(c1ccc(OC)cc1)N1CCCCC1)NCC1(C)COC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The InChIKey is AKUUMWJIOMGXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-21(15-27-16-21)14-24-20(22-2)23-13-19(25-11-5-4-6-12-25)17-7-9-18(26-3)10-8-17/h7-10,19H,4-6,11-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine has a molecular weight of 374.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine is sourced from PubChem (CID 111830180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).