1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine

C21H31N3O4 — CID 111672998

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NCC(C)(O)c2ccco2)cc1OC
InChIInChI=1S/C21H31N3O4/c1-5-11-27-17-10-9-16(13-18(17)26-4)14-23-20(22-6-2)24-15-21(3,25)19-8-7-12-28-19/h7-10,12-13,25H,5-6,11,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyMVGAJZRZSGJHIP-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.04
Rot. Bonds10

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine (PubChem CID 111672998) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine
PubChem CID111672998
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NCC(C)(O)c2ccco2)cc1OC
InChIInChI=1S/C21H31N3O4/c1-5-11-27-17-10-9-16(13-18(17)26-4)14-23-20(22-6-2)24-15-21(3,25)19-8-7-12-28-19/h7-10,12-13,25H,5-6,11,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyMVGAJZRZSGJHIP-UHFFFAOYSA-N
XLogP3.04
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111664566
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111518289
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671926
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671671
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885684
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672851
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672609
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110979662

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine (CID 111672998) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine is CCCOc1ccc(C/N=C(\NCC)NCC(C)(O)c2ccco2)cc1OC.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine?
The InChIKey is MVGAJZRZSGJHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-11-27-17-10-9-16(13-18(17)26-4)14-23-20(22-6-2)24-15-21(3,25)19-8-7-12-28-19/h7-10,12-13,25H,5-6,11,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111672998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).