1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C20H29N5O3 — CID 111925581

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C20H29N5O3/c1-13-14(2)28-19(23-13)11-22-20(21-3)24-15-6-7-25(12-15)16-8-17(26-4)10-18(9-16)27-5/h8-10,15H,6-7,11-12H2,1-5H3,(H2,21,22,24)
InChIKeyJZEIGHAMZKQKDQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.25
Rot. Bonds6

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111925581) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID111925581
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C20H29N5O3/c1-13-14(2)28-19(23-13)11-22-20(21-3)24-15-6-7-25(12-15)16-8-17(26-4)10-18(9-16)27-5/h8-10,15H,6-7,11-12H2,1-5H3,(H2,21,22,24)
InChIKeyJZEIGHAMZKQKDQ-UHFFFAOYSA-N
XLogP2.25
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111924480
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 119150327
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111925402
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111925273
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 111925581) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(\NCc1nc(C)c(C)o1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is JZEIGHAMZKQKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-14(2)28-19(23-13)11-22-20(21-3)24-15-6-7-25(12-15)16-8-17(26-4)10-18(9-16)27-5/h8-10,15H,6-7,11-12H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 387.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111925581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).