tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate

C43H56N2O4 — CID 91581887

IUPACtert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate
SMILESCC(C)N(CCC(c1ccccc1)c1c(CCOc2ccc(CCNC(=O)OC(C)(C)C)cc2)cccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C43H56N2O4/c1-32(2)45(33(3)4)29-26-39(36-17-12-9-13-18-36)41-37(19-14-20-40(41)48-31-35-15-10-8-11-16-35)27-30-47-38-23-21-34(22-24-38)25-28-44-42(46)49-43(5,6)7/h8-24,32-33,39H,25-31H2,1-7H3,(H,44,46)
InChIKeyLWEGYPKAYZKBHG-UHFFFAOYSA-N
MW664.93 g/mol
LogP9.60
Rot. Bonds17

About tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate (PubChem CID 91581887) has the molecular formula C43H56N2O4 and a molecular weight of 664.93 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate
PubChem CID91581887
Molecular FormulaC43H56N2O4
Molecular Weight664.93 g/mol
Exact Mass664.42
IUPAC Nametert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate
SMILESCC(C)N(CCC(c1ccccc1)c1c(CCOc2ccc(CCNC(=O)OC(C)(C)C)cc2)cccc1OCc1ccccc1)C(C)C
InChIInChI=1S/C43H56N2O4/c1-32(2)45(33(3)4)29-26-39(36-17-12-9-13-18-36)41-37(19-14-20-40(41)48-31-35-15-10-8-11-16-35)27-30-47-38-23-21-34(22-24-38)25-28-44-42(46)49-43(5,6)7/h8-24,32-33,39H,25-31H2,1-7H3,(H,44,46)
InChIKeyLWEGYPKAYZKBHG-UHFFFAOYSA-N
XLogP9.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide
CID 91615699
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-2-methyl-4-phenylmethoxybenzoic acid
CID 67159736
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(1S)-2-[2-(4-fluorophenyl)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 69267743
N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide
CID 25222454
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfonyl]-N-(2-phenylethyl)propanamide
CID 154859573
tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68837997
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate (CID 91581887) is tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate is CC(C)N(CCC(c1ccccc1)c1c(CCOc2ccc(CCNC(=O)OC(C)(C)C)cc2)cccc1OCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate?
The InChIKey is LWEGYPKAYZKBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N2O4/c1-32(2)45(33(3)4)29-26-39(36-17-12-9-13-18-36)41-37(19-14-20-40(41)48-31-35-15-10-8-11-16-35)27-30-47-38-23-21-34(22-24-38)25-28-44-42(46)49-43(5,6)7/h8-24,32-33,39H,25-31H2,1-7H3,(H,44,46).
What are the key properties of tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate has a molecular weight of 664.93 g/mol, XLogP of 9.60, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 91581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).