tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate

C27H36N2O4 — CID 18007435

IUPACtert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate
SMILESCN(C)C(=O)COc1ccc2c(c1)CC(N(Cc1ccccc1)C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-26(31)29(18-20-10-7-6-8-11-20)23-13-9-12-21-14-15-24(17-22(21)16-23)32-19-25(30)28(4)5/h6-8,10-11,14-15,17,23H,9,12-13,16,18-19H2,1-5H3
InChIKeySYGBMQPRSULLOI-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate

tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate (PubChem CID 18007435) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate
PubChem CID18007435
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate
SMILESCN(C)C(=O)COc1ccc2c(c1)CC(N(Cc1ccccc1)C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-26(31)29(18-20-10-7-6-8-11-20)23-13-9-12-21-14-15-24(17-22(21)16-23)32-19-25(30)28(4)5/h6-8,10-11,14-15,17,23H,9,12-13,16,18-19H2,1-5H3
InChIKeySYGBMQPRSULLOI-UHFFFAOYSA-N
XLogP4.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate (CID 18007435) is tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate is CN(C)C(=O)COc1ccc2c(c1)CC(N(Cc1ccccc1)C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate?
The InChIKey is SYGBMQPRSULLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(2,3)33-26(31)29(18-20-10-7-6-8-11-20)23-13-9-12-21-14-15-24(17-22(21)16-23)32-19-25(30)28(4)5/h6-8,10-11,14-15,17,23H,9,12-13,16,18-19H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate?
tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate has a molecular weight of 452.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[3-[2-(dimethylamino)-2-oxoethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]carbamate is sourced from PubChem (CID 18007435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).