1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine

C22H32N4O2 — CID 111009087

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OC(C)C)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-17(2)28-19-9-6-8-18(14-19)15-24-22(23-3)25-16-20(21-10-7-13-27-21)26-11-4-5-12-26/h6-10,13-14,17,20H,4-5,11-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyIULAAVKLFXRVIH-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.57
Rot. Bonds8

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 111009087) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID111009087
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OC(C)C)c1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-17(2)28-19-9-6-8-18(14-19)15-24-22(23-3)25-16-20(21-10-7-13-27-21)26-11-4-5-12-26/h6-10,13-14,17,20H,4-5,11-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyIULAAVKLFXRVIH-UHFFFAOYSA-N
XLogP3.57
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111006847
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006846
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004
N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111008655
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111009089
N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111304029
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111008175
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111007411
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111304151

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine (CID 111009087) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine is C/N=C(/NCc1cccc(OC(C)C)c1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is IULAAVKLFXRVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-17(2)28-19-9-6-8-18(14-19)15-24-22(23-3)25-16-20(21-10-7-13-27-21)26-11-4-5-12-26/h6-10,13-14,17,20H,4-5,11-12,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111009087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).