benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate

C32H30N2O5 — CID 13192862

IUPACbenzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)C(NC(=O)OCc3ccccc3)C2(c2ccccc2)c2ccccc2)c(OC)c1
InChIInChI=1S/C32H30N2O5/c1-37-27-19-18-24(28(20-27)38-2)21-34-30(35)29(33-31(36)39-22-23-12-6-3-7-13-23)32(34,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20,29H,21-22H2,1-2H3,(H,33,36)
InChIKeyRBIRLKNVHFMCRZ-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.28
Rot. Bonds9

About benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate

benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate (PubChem CID 13192862) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
PubChem CID13192862
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Namebenzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)C(NC(=O)OCc3ccccc3)C2(c2ccccc2)c2ccccc2)c(OC)c1
InChIInChI=1S/C32H30N2O5/c1-37-27-19-18-24(28(20-27)38-2)21-34-30(35)29(33-31(36)39-22-23-12-6-3-7-13-23)32(34,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20,29H,21-22H2,1-2H3,(H,33,36)
InChIKeyRBIRLKNVHFMCRZ-UHFFFAOYSA-N
XLogP5.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54224126
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411325
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-(2,5-dimethoxyanilino)carbamate
CID 141011379

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate (CID 13192862) is benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate is COc1ccc(CN2C(=O)C(NC(=O)OCc3ccccc3)C2(c2ccccc2)c2ccccc2)c(OC)c1.
What is the InChIKey of benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate?
The InChIKey is RBIRLKNVHFMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-37-27-19-18-24(28(20-27)38-2)21-34-30(35)29(33-31(36)39-22-23-12-6-3-7-13-23)32(34,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20,29H,21-22H2,1-2H3,(H,33,36).
What are the key properties of benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate?
benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate has a molecular weight of 522.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate is sourced from PubChem (CID 13192862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).