tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate

C17H27N3O3 — CID 103387940

IUPACtert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
SMILESCC(=O)Nc1ccc(NC(C)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H27N3O3/c1-11-9-14(7-8-15(11)20-13(3)21)19-12(2)10-18-16(22)23-17(4,5)6/h7-9,12,19H,10H2,1-6H3,(H,18,22)(H,20,21)
InChIKeyMYTCFUZETPIMCW-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate

tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate (PubChem CID 103387940) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
PubChem CID103387940
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
SMILESCC(=O)Nc1ccc(NC(C)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H27N3O3/c1-11-9-14(7-8-15(11)20-13(3)21)19-12(2)10-18-16(22)23-17(4,5)6/h7-9,12,19H,10H2,1-6H3,(H,18,22)(H,20,21)
InChIKeyMYTCFUZETPIMCW-UHFFFAOYSA-N
XLogP3.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
N-[4-(butan-2-ylamino)-2-methylphenyl]acetamide
CID 43672867
N-[2-methyl-4-(2-methylpropylamino)phenyl]acetamide
CID 43672835
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)propyl]carbamate
CID 103388467
N-[2-methyl-4-(pentan-3-ylamino)phenyl]acetamide
CID 43672883
N-[2-methyl-4-(nonan-2-ylamino)phenyl]acetamide
CID 43672857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate (CID 103387940) is tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate is CC(=O)Nc1ccc(NC(C)CNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate?
The InChIKey is MYTCFUZETPIMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11-9-14(7-8-15(11)20-13(3)21)19-12(2)10-18-16(22)23-17(4,5)6/h7-9,12,19H,10H2,1-6H3,(H,18,22)(H,20,21).
What are the key properties of tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate?
tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate is sourced from PubChem (CID 103387940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).