tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate

C29H33NO3 — CID 23202979

IUPACtert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccccc2C1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H33NO3/c1-29(2,3)33-28(31)30(4)27-19-23-12-8-9-13-25(23)26(27)18-21-14-16-24(17-15-21)32-20-22-10-6-5-7-11-22/h5-17,26-27H,18-20H2,1-4H3
InChIKeyLPXHGVIYZQDWLE-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate

tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 23202979) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID23202979
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccccc2C1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H33NO3/c1-29(2,3)33-28(31)30(4)27-19-23-12-8-9-13-25(23)26(27)18-21-14-16-24(17-15-21)32-20-22-10-6-5-7-11-22/h5-17,26-27H,18-20H2,1-4H3
InChIKeyLPXHGVIYZQDWLE-UHFFFAOYSA-N
XLogP6.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-N,N-dimethyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 70058707
tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 23202970
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 67647320
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
CID 91379504
tert-butyl N-[(2R)-2-azido-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 137441321
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 23202979) is tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate is CN(C(=O)OC(C)(C)C)C1Cc2ccccc2C1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is LPXHGVIYZQDWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-29(2,3)33-28(31)30(4)27-19-23-12-8-9-13-25(23)26(27)18-21-14-16-24(17-15-21)32-20-22-10-6-5-7-11-22/h5-17,26-27H,18-20H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 23202979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).