1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine

C22H37N5O3 — CID 111925131

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCOCC1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H37N5O3/c1-4-23-22(24-7-5-8-26-10-12-30-13-11-26)25-18-6-9-27(17-18)19-14-20(28-2)16-21(15-19)29-3/h14-16,18H,4-13,17H2,1-3H3,(H2,23,24,25)
InChIKeyXNIVOGGPOTYSSN-UHFFFAOYSA-N
MW419.57 g/mol
LogP1.56
Rot. Bonds9

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111925131) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111925131
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCOCC1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H37N5O3/c1-4-23-22(24-7-5-8-26-10-12-30-13-11-26)25-18-6-9-27(17-18)19-14-20(28-2)16-21(15-19)29-3/h14-16,18H,4-13,17H2,1-3H3,(H2,23,24,25)
InChIKeyXNIVOGGPOTYSSN-UHFFFAOYSA-N
XLogP1.56
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
CID 111925155
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 109387761
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111924654
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 111924989
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine (CID 111925131) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CCCN1CCOCC1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is XNIVOGGPOTYSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-4-23-22(24-7-5-8-26-10-12-30-13-11-26)25-18-6-9-27(17-18)19-14-20(28-2)16-21(15-19)29-3/h14-16,18H,4-13,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 419.57 g/mol, XLogP of 1.56, 9 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-ethyl-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).