tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate

C25H35N3O3 — CID 86650505

IUPACtert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(NC(=O)NCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H35N3O3/c1-24(2,3)20-12-10-19(11-13-20)17-27-22(29)28-21-9-7-8-18(16-21)14-15-26-23(30)31-25(4,5)6/h7-13,16H,14-15,17H2,1-6H3,(H,26,30)(H2,27,28,29)
InChIKeyCZDFMQPIGZIEPL-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate (PubChem CID 86650505) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
PubChem CID86650505
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nametert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(NC(=O)NCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H35N3O3/c1-24(2,3)20-12-10-19(11-13-20)17-27-22(29)28-21-9-7-8-18(16-21)14-15-26-23(30)31-25(4,5)6/h7-13,16H,14-15,17H2,1-6H3,(H,26,30)(H2,27,28,29)
InChIKeyCZDFMQPIGZIEPL-UHFFFAOYSA-N
XLogP5.37
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
CID 91280373
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 91250750
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[3-(2-methylbutyl)phenyl]ethyl]carbamate
CID 142596019
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate (CID 86650505) is tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(NC(=O)NCc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
The InChIKey is CZDFMQPIGZIEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-24(2,3)20-12-10-19(11-13-20)17-27-22(29)28-21-9-7-8-18(16-21)14-15-26-23(30)31-25(4,5)6/h7-13,16H,14-15,17H2,1-6H3,(H,26,30)(H2,27,28,29).
What are the key properties of tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate has a molecular weight of 425.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 86650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).