tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate

C23H30N2O4 — CID 171824486

IUPACtert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
SMILESCc1ccc(COC(=O)Nc2ccc(C(C)N(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H30N2O4/c1-16-7-9-18(10-8-16)15-28-21(26)24-20-13-11-19(12-14-20)17(2)25(6)22(27)29-23(3,4)5/h7-14,17H,15H2,1-6H3,(H,24,26)
InChIKeyBXWPJHOXIUYXMY-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate

tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate (PubChem CID 171824486) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
PubChem CID171824486
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
SMILESCc1ccc(COC(=O)Nc2ccc(C(C)N(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H30N2O4/c1-16-7-9-18(10-8-16)15-28-21(26)24-20-13-11-19(12-14-20)17(2)25(6)22(27)29-23(3,4)5/h7-14,17H,15H2,1-6H3,(H,24,26)
InChIKeyBXWPJHOXIUYXMY-UHFFFAOYSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate
CID 95323148
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
N-[[4-[[methyl-[1-(4-methylphenyl)ethyl]carbamoyl]amino]phenyl]methyl]acetamide
CID 71931370
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049354
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049346
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate (CID 171824486) is tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate is Cc1ccc(COC(=O)Nc2ccc(C(C)N(C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate?
The InChIKey is BXWPJHOXIUYXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16-7-9-18(10-8-16)15-28-21(26)24-20-13-11-19(12-14-20)17(2)25(6)22(27)29-23(3,4)5/h7-14,17H,15H2,1-6H3,(H,24,26).
What are the key properties of tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate?
tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 171824486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).