1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C20H30N6O — CID 111346715

IUPAC1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C20H30N6O/c1-21-20(22-12-16-13-24-25(2)15-16)23-14-19(26-9-4-5-10-26)17-7-6-8-18(11-17)27-3/h6-8,11,13,15,19H,4-5,9-10,12,14H2,1-3H3,(H2,21,22,23)
InChIKeyBSSNDRCATJIQKE-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.93
Rot. Bonds7

About 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111346715) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111346715
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C20H30N6O/c1-21-20(22-12-16-13-24-25(2)15-16)23-14-19(26-9-4-5-10-26)17-7-6-8-18(11-17)27-3/h6-8,11,13,15,19H,4-5,9-10,12,14H2,1-3H3,(H2,21,22,23)
InChIKeyBSSNDRCATJIQKE-UHFFFAOYSA-N
XLogP1.93
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111292209
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111346570
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346573
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111309104
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111347279
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111347191
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785451

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111346715) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1cnn(C)c1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is BSSNDRCATJIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-21-20(22-12-16-13-24-25(2)15-16)23-14-19(26-9-4-5-10-26)17-7-6-8-18(11-17)27-3/h6-8,11,13,15,19H,4-5,9-10,12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111346715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).