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

C31H31N3O3 — CID 11827109

IUPACbenzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCc1ccccn1
InChIInChI=1S/C31H31N3O3/c1-22-10-8-14-25(20-34-31(36)37-21-24-12-4-3-5-13-24)28(22)29-23(2)11-9-16-27(29)30(35)33-19-17-26-15-6-7-18-32-26/h3-16,18H,17,19-21H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFYIDUMMKLNXSFF-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.76
Rot. Bonds9

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

benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 11827109) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID11827109
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Namebenzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCc1ccccn1
InChIInChI=1S/C31H31N3O3/c1-22-10-8-14-25(20-34-31(36)37-21-24-12-4-3-5-13-24)28(22)29-23(2)11-9-16-27(29)30(35)33-19-17-26-15-6-7-18-32-26/h3-16,18H,17,19-21H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFYIDUMMKLNXSFF-UHFFFAOYSA-N
XLogP5.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Entinostat
CID 4261
Netarsudil
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S9947
CID 656730
Sovesudil
CID 68245749
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Ave-0118
CID 9811357
Methyl 3-[({2'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
CID 71505859
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71506022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 11827109) is benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCc1ccccn1.
What is the InChIKey of benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is FYIDUMMKLNXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-22-10-8-14-25(20-34-31(36)37-21-24-12-4-3-5-13-24)28(22)29-23(2)11-9-16-27(29)30(35)33-19-17-26-15-6-7-18-32-26/h3-16,18H,17,19-21H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 493.61 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-methyl-2-[2-methyl-6-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11827109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).