1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine

C19H28N6O — CID 111346603

IUPAC1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C19H28N6O/c1-20-19(21-13-16-8-9-23-24-16)22-14-18(25-10-3-4-11-25)15-6-5-7-17(12-15)26-2/h5-9,12,18H,3-4,10-11,13-14H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyUIMHVMMQRSWKNM-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.92
Rot. Bonds7

About 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111346603) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111346603
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccn[nH]1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C19H28N6O/c1-20-19(21-13-16-8-9-23-24-16)22-14-18(25-10-3-4-11-25)15-6-5-7-17(12-15)26-2/h5-9,12,18H,3-4,10-11,13-14H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyUIMHVMMQRSWKNM-UHFFFAOYSA-N
XLogP1.92
TPSA77.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
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-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111346715
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111838595
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111347064
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346957
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111346605
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785451
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111347191

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 111346603) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is C/N=C(\NCc1ccn[nH]1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is UIMHVMMQRSWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-20-19(21-13-16-8-9-23-24-16)22-14-18(25-10-3-4-11-25)15-6-5-7-17(12-15)26-2/h5-9,12,18H,3-4,10-11,13-14H2,1-2H3,(H,23,24)(H2,20,21,22).
What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 356.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111346603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).