tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate

C28H31ClN2O4 — CID 167200165

IUPACtert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate
SMILESCc1cc(NC(=O)Cc2ccccc2Cl)ccc1COc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H31ClN2O4/c1-19-14-23(31-26(32)16-21-9-5-6-11-25(21)29)13-12-22(19)18-34-24-10-7-8-20(15-24)17-30-27(33)35-28(2,3)4/h5-15H,16-18H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyMGQNTMBQYIFJIM-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate

tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 167200165) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate
PubChem CID167200165
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Nametert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate
SMILESCc1cc(NC(=O)Cc2ccccc2Cl)ccc1COc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H31ClN2O4/c1-19-14-23(31-26(32)16-21-9-5-6-11-25(21)29)13-12-22(19)18-34-24-10-7-8-20(15-24)17-30-27(33)35-28(2,3)4/h5-15H,16-18H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyMGQNTMBQYIFJIM-UHFFFAOYSA-N
XLogP6.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721454
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
2-(2-chlorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 18290212
tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate (CID 167200165) is tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate is Cc1cc(NC(=O)Cc2ccccc2Cl)ccc1COc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate?
The InChIKey is MGQNTMBQYIFJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-19-14-23(31-26(32)16-21-9-5-6-11-25(21)29)13-12-22(19)18-34-24-10-7-8-20(15-24)17-30-27(33)35-28(2,3)4/h5-15H,16-18H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 495.02 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 167200165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).