1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine

C19H31F2N3O3 — CID 111239667

IUPAC1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/Cc1ccc(OC)c(OC(F)F)c1)NCC
InChIInChI=1S/C19H31F2N3O3/c1-4-6-11-26-12-7-10-23-19(22-5-2)24-14-15-8-9-16(25-3)17(13-15)27-18(20)21/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyQRNAGVYFBDESDM-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.56
Rot. Bonds13

About 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine

1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine (PubChem CID 111239667) has the molecular formula C19H31F2N3O3 and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
PubChem CID111239667
Molecular FormulaC19H31F2N3O3
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/Cc1ccc(OC)c(OC(F)F)c1)NCC
InChIInChI=1S/C19H31F2N3O3/c1-4-6-11-26-12-7-10-23-19(22-5-2)24-14-15-8-9-16(25-3)17(13-15)27-18(20)21/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyQRNAGVYFBDESDM-UHFFFAOYSA-N
XLogP3.56
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
tert-butyl N-[3-[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887440
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111223071
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine (CID 111239667) is 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine is CCCCOCCCN/C(=N/Cc1ccc(OC)c(OC(F)F)c1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine?
The InChIKey is QRNAGVYFBDESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O3/c1-4-6-11-26-12-7-10-23-19(22-5-2)24-14-15-8-9-16(25-3)17(13-15)27-18(20)21/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine?
1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine has a molecular weight of 387.47 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111239667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).