1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine

C21H31N3O3 — CID 111672590

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)cc1)NCC(C)(O)c1ccco1
InChIInChI=1S/C21H31N3O3/c1-6-22-19(24-15-21(4,25)18-8-7-13-27-18)23-14-20(2,3)16-9-11-17(26-5)12-10-16/h7-13,25H,6,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyIDKQXVAGSJQPKR-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.03
Rot. Bonds8

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine (PubChem CID 111672590) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
PubChem CID111672590
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)cc1)NCC(C)(O)c1ccco1
InChIInChI=1S/C21H31N3O3/c1-6-22-19(24-15-21(4,25)18-8-7-13-27-18)23-14-20(2,3)16-9-11-17(26-5)12-10-16/h7-13,25H,6,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyIDKQXVAGSJQPKR-UHFFFAOYSA-N
XLogP3.03
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
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-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111672407
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672813
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methoxyphenoxy)propyl]guanidine
CID 111672052
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111671916
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-prop-2-ynylguanidine
CID 111850268
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111518289
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111515101
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111672364
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111672430

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine (CID 111672590) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine is CCN/C(=N\CC(C)(C)c1ccc(OC)cc1)NCC(C)(O)c1ccco1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
The InChIKey is IDKQXVAGSJQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-6-22-19(24-15-21(4,25)18-8-7-13-27-18)23-14-20(2,3)16-9-11-17(26-5)12-10-16/h7-13,25H,6,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine has a molecular weight of 373.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111672590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).