tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate

C21H36N2O2 — CID 102569878

IUPACtert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(C)c(NCCC)c1
InChIInChI=1S/C21H36N2O2/c1-8-10-14-23(20(24)25-21(5,6)7)17(4)18-12-11-16(3)19(15-18)22-13-9-2/h11-12,15,17,22H,8-10,13-14H2,1-7H3
InChIKeyGFHZZJLEYFDCOS-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate

tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate (PubChem CID 102569878) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
PubChem CID102569878
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Nametert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(C)c(NCCC)c1
InChIInChI=1S/C21H36N2O2/c1-8-10-14-23(20(24)25-21(5,6)7)17(4)18-12-11-16(3)19(15-18)22-13-9-2/h11-12,15,17,22H,8-10,13-14H2,1-7H3
InChIKeyGFHZZJLEYFDCOS-UHFFFAOYSA-N
XLogP5.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate
CID 102569881
tert-butyl N-methyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569860
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-butylcarbamate;tert-butyl N-butyl-N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 159840205
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018741
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014055
tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate
CID 90210589
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024300
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18012922
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate (CID 102569878) is tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate is CCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(C)c(NCCC)c1.
What is the InChIKey of tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate?
The InChIKey is GFHZZJLEYFDCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-8-10-14-23(20(24)25-21(5,6)7)17(4)18-12-11-16(3)19(15-18)22-13-9-2/h11-12,15,17,22H,8-10,13-14H2,1-7H3.
What are the key properties of tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate?
tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate has a molecular weight of 348.53 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 102569878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).