[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate

C23H27BrN2O4 — CID 174825169

IUPAC[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CN(C(=O)C2CN(OC(=O)C(C)(C)C)C2)c2ccccc2Br)cc1
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)22(28)30-25-14-17(15-25)21(27)26(20-8-6-5-7-19(20)24)13-16-9-11-18(29-4)12-10-16/h5-12,17H,13-15H2,1-4H3
InChIKeyFJQCBMZYVOGDLT-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.43
Rot. Bonds6

About [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate

[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174825169) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174825169
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CN(C(=O)C2CN(OC(=O)C(C)(C)C)C2)c2ccccc2Br)cc1
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)22(28)30-25-14-17(15-25)21(27)26(20-8-6-5-7-19(20)24)13-16-9-11-18(29-4)12-10-16/h5-12,17H,13-15H2,1-4H3
InChIKeyFJQCBMZYVOGDLT-UHFFFAOYSA-N
XLogP4.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 174825171
tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176901942
N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
CID 57446237
tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 167100386
N-benzyl-N-(2-bromophenyl)-5-methoxyindole-1-carboxamide
CID 102348592
tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 86708464
3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid
CID 122610707
1-(2-bromo-6-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 114268991
tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 159565776
tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 69265940
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125056984
1-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42917812

Frequently Asked Questions

What is the IUPAC name of [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate (CID 174825169) is [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate is COc1ccc(CN(C(=O)C2CN(OC(=O)C(C)(C)C)C2)c2ccccc2Br)cc1.
What is the InChIKey of [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is FJQCBMZYVOGDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-23(2,3)22(28)30-25-14-17(15-25)21(27)26(20-8-6-5-7-19(20)24)13-16-9-11-18(29-4)12-10-16/h5-12,17H,13-15H2,1-4H3.
What are the key properties of [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate?
[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 475.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174825169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).