1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C22H33N5OS — CID 111838595

IUPAC1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1csc(C(C)C)n1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C22H33N5OS/c1-16(2)21-26-18(15-29-21)13-24-22(23-3)25-14-20(27-10-5-6-11-27)17-8-7-9-19(12-17)28-4/h7-9,12,15-16,20H,5-6,10-11,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyCYXVZONDGNJIDM-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.78
Rot. Bonds8

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

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111838595) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111838595
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1csc(C(C)C)n1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C22H33N5OS/c1-16(2)21-26-18(15-29-21)13-24-22(23-3)25-14-20(27-10-5-6-11-27)17-8-7-9-19(12-17)28-4/h7-9,12,15-16,20H,5-6,10-11,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyCYXVZONDGNJIDM-UHFFFAOYSA-N
XLogP3.78
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.78
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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111291347
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-(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-(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-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-methylpyrazol-4-yl)methyl]guanidine
CID 111346715
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111346605
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 111838595) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(\NCc1csc(C(C)C)n1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is CYXVZONDGNJIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-16(2)21-26-18(15-29-21)13-24-22(23-3)25-14-20(27-10-5-6-11-27)17-8-7-9-19(12-17)28-4/h7-9,12,15-16,20H,5-6,10-11,13-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 415.61 g/mol, XLogP of 3.78, 8 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-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111838595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).