tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate

C17H25N3O4 — CID 108537173

IUPACtert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-12-7-5-6-8-13(12)15(22)19-10-9-18-14(21)11-20-16(23)24-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeySPCUJIMIRWPGAO-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.37
Rot. Bonds6

About tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 108537173) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
PubChem CID108537173
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-12-7-5-6-8-13(12)15(22)19-10-9-18-14(21)11-20-16(23)24-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeySPCUJIMIRWPGAO-UHFFFAOYSA-N
XLogP1.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
tert-butyl N-[3-[2-(2-methylbenzoyl)hydrazinyl]-3-oxopropyl]carbamate
CID 9224304
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
tert-butyl N-[2-[2-(furan-2-carbonylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537102
tert-butyl N-[2-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916244
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
N-[2-[2-(4-tert-butylphenyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 46433649
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate (CID 108537173) is tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate is Cc1ccccc1C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
The InChIKey is SPCUJIMIRWPGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-7-5-6-8-13(12)15(22)19-10-9-18-14(21)11-20-16(23)24-17(2,3)4/h5-8H,9-11H2,1-4H3,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 1.37, 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-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108537173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).