tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate

C23H38N2O4 — CID 102569881

IUPACtert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H38N2O4/c1-10-11-14-25(21(27)29-23(7,8)9)17(3)18-13-12-16(2)19(15-18)24-20(26)28-22(4,5)6/h12-13,15,17H,10-11,14H2,1-9H3,(H,24,26)
InChIKeyLDGXUCIUVWACQA-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.44
Rot. Bonds6

About tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate

tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate (PubChem CID 102569881) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate
PubChem CID102569881
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Nametert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H38N2O4/c1-10-11-14-25(21(27)29-23(7,8)9)17(3)18-13-12-16(2)19(15-18)24-20(26)28-22(4,5)6/h12-13,15,17H,10-11,14H2,1-9H3,(H,24,26)
InChIKeyLDGXUCIUVWACQA-UHFFFAOYSA-N
XLogP6.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569878
tert-butyl N-methyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569860
tert-butyl N-[5-(4-aminobutan-2-yl)-2-methylphenyl]carbamate
CID 115113575
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018765
ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 99787386
ethyl 3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 86801205
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024300
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047100
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate (CID 102569881) is tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate is CCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(C)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate?
The InChIKey is LDGXUCIUVWACQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-10-11-14-25(21(27)29-23(7,8)9)17(3)18-13-12-16(2)19(15-18)24-20(26)28-22(4,5)6/h12-13,15,17H,10-11,14H2,1-9H3,(H,24,26).
What are the key properties of tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate?
tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate has a molecular weight of 406.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 102569881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).