tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate

C31H38N2O4 — CID 45280822

IUPACtert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
SMILESCC(C)C(=O)Nc1cccc(COc2ccc(CN(CCc3ccccc3)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C31H38N2O4/c1-23(2)29(34)32-27-13-9-12-26(20-27)22-36-28-16-14-25(15-17-28)21-33(30(35)37-31(3,4)5)19-18-24-10-7-6-8-11-24/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,32,34)
InChIKeyNEUMWRVGZYCKGZ-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.84
Rot. Bonds10

About tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate

tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate (PubChem CID 45280822) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
PubChem CID45280822
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nametert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
SMILESCC(C)C(=O)Nc1cccc(COc2ccc(CN(CCc3ccccc3)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C31H38N2O4/c1-23(2)29(34)32-27-13-9-12-26(20-27)22-36-28-16-14-25(15-17-28)21-33(30(35)37-31(3,4)5)19-18-24-10-7-6-8-11-24/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,32,34)
InChIKeyNEUMWRVGZYCKGZ-UHFFFAOYSA-N
XLogP6.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate with MolForge

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Related Compounds

N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide
CID 16756754
N-[3-Benzyl-4-(3-isopropylamino-propoxy)-phenyl]-propionamide
CID 10316137
1-[2-(4-Methoxy-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11025578
(3-phenylphenyl) N-[8-[3-[2-acetamidoethyl(methyl)amino]phenoxy]octyl]carbamate
CID 145978811
{(S)-1-[2-(4-Benzyloxy-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 9913437
N-(3-{1-[4-(3,4-difluorophenoxy)benzyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 10183297
2-Methyl-N-{3-[1-(3-phenoxybenzyl)-4-piperidinyl]phenyl}propanamide
CID 16756521
2-Methyl-N-(3-{1-[3-(4-methylphenoxy)benzyl]-4-piperidinyl}phenyl)propanamide
CID 16756522
N-(3-{1-[3-(4-Tert-butylphenoxy)benzyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 16756523
N-(3-{1-[3-(4-Methoxyphenoxy)benzyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 16756524
2-Methyl-N-{3-[1-(4-phenoxybenzyl)-4-piperidinyl]phenyl}propanamide
CID 16756641
N-(3-{1-[4-(4-methoxyphenoxy)benzyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 16756751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate (CID 45280822) is tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate is CC(C)C(=O)Nc1cccc(COc2ccc(CN(CCc3ccccc3)C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The InChIKey is NEUMWRVGZYCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-23(2)29(34)32-27-13-9-12-26(20-27)22-36-28-16-14-25(15-17-28)21-33(30(35)37-31(3,4)5)19-18-24-10-7-6-8-11-24/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate has a molecular weight of 502.66 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 45280822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).