[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

C20H24ClN2O2+ — CID 9168011

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN2O2/c1-3-12-25-18-10-8-16(9-11-18)14-23(2)15-20(24)22-13-17-6-4-5-7-19(17)21/h3-11H,1,12-15H2,2H3,(H,22,24)/p+1
InChIKeyPHVWGFTXRZTAQC-UHFFFAOYSA-O
MW359.88 g/mol
LogP2.24
Rot. Bonds9

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 9168011) has the molecular formula C20H24ClN2O2+ and a molecular weight of 359.88 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID9168011
Molecular FormulaC20H24ClN2O2+
Molecular Weight359.88 g/mol
Exact Mass359.15
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN2O2/c1-3-12-25-18-10-8-16(9-11-18)14-23(2)15-20(24)22-13-17-6-4-5-7-19(17)21/h3-11H,1,12-15H2,2H3,(H,22,24)/p+1
InChIKeyPHVWGFTXRZTAQC-UHFFFAOYSA-O
XLogP2.24
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221563
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168282
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168147
[2-(benzylamino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761467
(4-fluorophenyl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9251927
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 7639773
(4-ethoxyphenyl)methyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8695083
N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 2397896
2-methyl-N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]propanamide
CID 28651449
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168237
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
[2-(2,6-dichloroanilino)-2-oxoethyl]-methyl-[(4-phenylphenyl)methyl]azanium
CID 9287075

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 9168011) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH+](C)CC(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is PHVWGFTXRZTAQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O2/c1-3-12-25-18-10-8-16(9-11-18)14-23(2)15-20(24)22-13-17-6-4-5-7-19(17)21/h3-11H,1,12-15H2,2H3,(H,22,24)/p+1.
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 359.88 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 9168011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).