1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

C23H34N4O3 — CID 111214181

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C23H34N4O3/c1-24-23(25-12-11-18-9-10-21(28-2)22(16-18)29-3)26-17-19(20-8-7-15-30-20)27-13-5-4-6-14-27/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H2,24,25,26)
InChIKeyDIIYPBQCTPQNTM-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.23
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111214181) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111214181
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C23H34N4O3/c1-24-23(25-12-11-18-9-10-21(28-2)22(16-18)29-3)26-17-19(20-8-7-15-30-20)27-13-5-4-6-14-27/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H2,24,25,26)
InChIKeyDIIYPBQCTPQNTM-UHFFFAOYSA-N
XLogP3.23
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.23
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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007972
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111780020
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111007411
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111007410
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111303651
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111214323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111214181) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is DIIYPBQCTPQNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-24-23(25-12-11-18-9-10-21(28-2)22(16-18)29-3)26-17-19(20-8-7-15-30-20)27-13-5-4-6-14-27/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 414.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111214181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).