carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium

C18H22ClN2O4+ — CID 23451859

IUPACcarbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium
SMILESCOC(C[N+](C)(C(N)=O)c1ccc(Oc2ccc(Cl)cc2)cc1)OC
InChIInChI=1S/C18H21ClN2O4/c1-21(18(20)22,12-17(23-2)24-3)14-6-10-16(11-7-14)25-15-8-4-13(19)5-9-15/h4-11,17H,12H2,1-3H3,(H-,20,22)/p+1
InChIKeyFTFNXPYQGXZVLE-UHFFFAOYSA-O
MW365.84 g/mol
LogP3.77
Rot. Bonds7

About carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium

carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium (PubChem CID 23451859) has the molecular formula C18H22ClN2O4+ and a molecular weight of 365.84 g/mol. Its IUPAC name is carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium.

Molecular Properties

Compound Namecarbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium
PubChem CID23451859
Molecular FormulaC18H22ClN2O4+
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Namecarbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium
SMILESCOC(C[N+](C)(C(N)=O)c1ccc(Oc2ccc(Cl)cc2)cc1)OC
InChIInChI=1S/C18H21ClN2O4/c1-21(18(20)22,12-17(23-2)24-3)14-6-10-16(11-7-14)25-15-8-4-13(19)5-9-15/h4-11,17H,12H2,1-3H3,(H-,20,22)/p+1
InChIKeyFTFNXPYQGXZVLE-UHFFFAOYSA-O
XLogP3.77
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium?
The IUPAC name of carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium (CID 23451859) is carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium.
What is the SMILES notation for carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium?
The canonical SMILES for carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium is COC(C[N+](C)(C(N)=O)c1ccc(Oc2ccc(Cl)cc2)cc1)OC.
What is the InChIKey of carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium?
The InChIKey is FTFNXPYQGXZVLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O4/c1-21(18(20)22,12-17(23-2)24-3)14-6-10-16(11-7-14)25-15-8-4-13(19)5-9-15/h4-11,17H,12H2,1-3H3,(H-,20,22)/p+1.
What are the key properties of carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium?
carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium has a molecular weight of 365.84 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl-[4-(4-chlorophenoxy)phenyl]-(2,2-dimethoxyethyl)-methylazanium is sourced from PubChem (CID 23451859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).