1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine

C22H37N5O2 — CID 111925577

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1)N1CCCC1
InChIInChI=1S/C22H37N5O2/c1-5-18(26-9-6-7-10-26)15-24-22(23-2)25-17-8-11-27(16-17)19-12-20(28-3)14-21(13-19)29-4/h12-14,17-18H,5-11,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyKYTMLJHUGZSYSE-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.32
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111925577) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111925577
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1)N1CCCC1
InChIInChI=1S/C22H37N5O2/c1-5-18(26-9-6-7-10-26)15-24-22(23-2)25-17-8-11-27(16-17)19-12-20(28-3)14-21(13-19)29-4/h12-14,17-18H,5-11,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyKYTMLJHUGZSYSE-UHFFFAOYSA-N
XLogP2.32
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.32
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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109387710
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-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111924765
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111924509
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925288
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111925215
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925278
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide
CID 111924534

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111925577) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is CCC(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1)N1CCCC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is KYTMLJHUGZSYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-18(26-9-6-7-10-26)15-24-22(23-2)25-17-8-11-27(16-17)19-12-20(28-3)14-21(13-19)29-4/h12-14,17-18H,5-11,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 403.57 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111925577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).