tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate

C31H38N2O4 — CID 155662008

IUPACtert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
SMILESCC(=O)N(Cc1ccccc1)c1cccc(COC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C31H38N2O4/c1-24(34)33(22-25-13-8-6-9-14-25)28-18-12-15-26(21-28)23-36-29(27-16-10-7-11-17-27)19-20-32(5)30(35)37-31(2,3)4/h6-18,21,29H,19-20,22-23H2,1-5H3
InChIKeyZHXXMJIKOAEGIQ-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.75
Rot. Bonds10

About tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate (PubChem CID 155662008) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
PubChem CID155662008
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nametert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
SMILESCC(=O)N(Cc1ccccc1)c1cccc(COC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C31H38N2O4/c1-24(34)33(22-25-13-8-6-9-14-25)28-18-12-15-26(21-28)23-36-29(27-16-10-7-11-17-27)19-20-32(5)30(35)37-31(2,3)4/h6-18,21,29H,19-20,22-23H2,1-5H3
InChIKeyZHXXMJIKOAEGIQ-UHFFFAOYSA-N
XLogP6.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 145395898
tert-butyl N-[3-[3-[benzoyl(methyl)amino]phenoxy]-3-phenylpropyl]-N-methylcarbamate
CID 151258384
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl N-methyl-N-[2-[3-[[methyl(3-methylpentyl)amino]methyl]phenoxy]-2-phenylethyl]carbamate
CID 145395929
(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
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tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
CID 67299136
methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate
CID 156780484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate (CID 155662008) is tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate is CC(=O)N(Cc1ccccc1)c1cccc(COC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The InChIKey is ZHXXMJIKOAEGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-24(34)33(22-25-13-8-6-9-14-25)28-18-12-15-26(21-28)23-36-29(27-16-10-7-11-17-27)19-20-32(5)30(35)37-31(2,3)4/h6-18,21,29H,19-20,22-23H2,1-5H3.
What are the key properties of tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate has a molecular weight of 502.66 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 155662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).