[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium

C25H30ClN2O5+ — CID 170269653

IUPAC[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+](C)(C)CC(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C25H29ClN2O5/c1-17-13-19(26)14-20(23(30)32-4)22(17)27-24(31)25(11-8-12-25)28(2,3)15-21(29)33-16-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15-16H2,1-4H3/p+1
InChIKeyWLWPJLZDRZHNIN-UHFFFAOYSA-O
MW473.98 g/mol
LogP4.12
Rot. Bonds8

About [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium

[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269653) has the molecular formula C25H30ClN2O5+ and a molecular weight of 473.98 g/mol. Its IUPAC name is [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Name[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269653
Molecular FormulaC25H30ClN2O5+
Molecular Weight473.98 g/mol
Exact Mass473.18
IUPAC Name[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+](C)(C)CC(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C25H29ClN2O5/c1-17-13-19(26)14-20(23(30)32-4)22(17)27-24(31)25(11-8-12-25)28(2,3)15-21(29)33-16-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15-16H2,1-4H3/p+1
InChIKeyWLWPJLZDRZHNIN-UHFFFAOYSA-O
XLogP4.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269858
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269653) is [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium is COC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+](C)(C)CC(=O)OCc2ccccc2)CCC1.
What is the InChIKey of [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is WLWPJLZDRZHNIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29ClN2O5/c1-17-13-19(26)14-20(23(30)32-4)22(17)27-24(31)25(11-8-12-25)28(2,3)15-21(29)33-16-18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12,15-16H2,1-4H3/p+1.
What are the key properties of [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 473.98 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).