tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate

C22H27N3O4 — CID 108918514

IUPACtert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(=O)Nc1cccc(CNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27N3O4/c1-15-8-5-6-11-18(15)20(27)25-17-10-7-9-16(12-17)13-23-19(26)14-24-21(28)29-22(2,3)4/h5-12H,13-14H2,1-4H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyZLIUYMOBTCXPEO-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108918514) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108918514
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(=O)Nc1cccc(CNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27N3O4/c1-15-8-5-6-11-18(15)20(27)25-17-10-7-9-16(12-17)13-23-19(26)14-24-21(28)29-22(2,3)4/h5-12H,13-14H2,1-4H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyZLIUYMOBTCXPEO-UHFFFAOYSA-N
XLogP3.39
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918452
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537173
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
tert-butyl N-[2-[[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918556
tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108918514) is tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is Cc1ccccc1C(=O)Nc1cccc(CNC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is ZLIUYMOBTCXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-8-5-6-11-18(15)20(27)25-17-10-7-9-16(12-17)13-23-19(26)14-24-21(28)29-22(2,3)4/h5-12H,13-14H2,1-4H3,(H,23,26)(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).