benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate

C29H34N2O3 — CID 11826630

IUPACbenzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCC(C)C
InChIInChI=1S/C29H34N2O3/c1-20(2)16-17-30-28(32)25-15-9-11-22(4)27(25)26-21(3)10-8-14-24(26)18-31-29(33)34-19-23-12-6-5-7-13-23/h5-15,20H,16-19H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNXHASLZZJWBYOB-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.17
Rot. Bonds9

About benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate

benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 11826630) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID11826630
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Namebenzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCC(C)C
InChIInChI=1S/C29H34N2O3/c1-20(2)16-17-30-28(32)25-15-9-11-22(4)27(25)26-21(3)10-8-14-24(26)18-31-29(33)34-19-23-12-6-5-7-13-23/h5-15,20H,16-19H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNXHASLZZJWBYOB-UHFFFAOYSA-N
XLogP6.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 11826630) is benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate is Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCC(C)C.
What is the InChIKey of benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is NXHASLZZJWBYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20(2)16-17-30-28(32)25-15-9-11-22(4)27(25)26-21(3)10-8-14-24(26)18-31-29(33)34-19-23-12-6-5-7-13-23/h5-15,20H,16-19H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate?
benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11826630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).