1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

C20H29N5OS — CID 111347191

IUPAC1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C20H29N5OS/c1-15-22-12-18(27-15)13-23-20(21-2)24-14-19(25-9-4-5-10-25)16-7-6-8-17(11-16)26-3/h6-8,11-12,19H,4-5,9-10,13-14H2,1-3H3,(H2,21,23,24)
InChIKeyPUMUDTNFYKWPMS-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.96
Rot. Bonds7

About 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111347191) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111347191
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C20H29N5OS/c1-15-22-12-18(27-15)13-23-20(21-2)24-14-19(25-9-4-5-10-25)16-7-6-8-17(11-16)26-3/h6-8,11-12,19H,4-5,9-10,13-14H2,1-3H3,(H2,21,23,24)
InChIKeyPUMUDTNFYKWPMS-UHFFFAOYSA-N
XLogP2.96
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.96
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-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111346723
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111347279
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-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111346870
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111679205
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-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111346603
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-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111346570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111347191) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is C/N=C(\NCc1cnc(C)s1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is PUMUDTNFYKWPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-15-22-12-18(27-15)13-23-20(21-2)24-14-19(25-9-4-5-10-25)16-7-6-8-17(11-16)26-3/h6-8,11-12,19H,4-5,9-10,13-14H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 387.55 g/mol, XLogP of 2.96, 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-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111347191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).