1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine

C20H25ClFN3O2 — CID 110061120

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine
SMILESCN(Cc1ccc(Cl)c(F)c1)/C(=N/CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C20H25ClFN3O2/c1-25(13-15-4-5-18(21)19(22)11-15)20(24-12-16-7-10-26-14-16)23-8-6-17-3-2-9-27-17/h2-5,9,11,16H,6-8,10,12-14H2,1H3,(H,23,24)
InChIKeyAQFQLMIOZMFADO-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.73
Rot. Bonds7

About 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine

1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine (PubChem CID 110061120) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine
PubChem CID110061120
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine
SMILESCN(Cc1ccc(Cl)c(F)c1)/C(=N/CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C20H25ClFN3O2/c1-25(13-15-4-5-18(21)19(22)11-15)20(24-12-16-7-10-26-14-16)23-8-6-17-3-2-9-27-17/h2-5,9,11,16H,6-8,10,12-14H2,1H3,(H,23,24)
InChIKeyAQFQLMIOZMFADO-UHFFFAOYSA-N
XLogP3.73
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine (CID 110061120) is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine is CN(Cc1ccc(Cl)c(F)c1)/C(=N/CC1CCOC1)NCCc1ccco1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine?
The InChIKey is AQFQLMIOZMFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-25(13-15-4-5-18(21)19(22)11-15)20(24-12-16-7-10-26-14-16)23-8-6-17-3-2-9-27-17/h2-5,9,11,16H,6-8,10,12-14H2,1H3,(H,23,24).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine?
1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine has a molecular weight of 393.89 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 110061120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).