tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

C31H45N3O4 — CID 18020565

IUPACtert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4/c1-7-8-9-10-11-14-21-34(27(35)22-32-30(37)38-31(4,5)6)28(25-19-17-23(2)18-20-25)29(36)33-26-16-13-12-15-24(26)3/h12-13,15-20,28H,7-11,14,21-22H2,1-6H3,(H,32,37)(H,33,36)
InChIKeyOPORSPOBLGMUEB-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.70
Rot. Bonds13

About tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (PubChem CID 18020565) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
PubChem CID18020565
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Nametert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4/c1-7-8-9-10-11-14-21-34(27(35)22-32-30(37)38-31(4,5)6)28(25-19-17-23(2)18-20-25)29(36)33-26-16-13-12-15-24(26)3/h12-13,15-20,28H,7-11,14,21-22H2,1-6H3,(H,32,37)(H,33,36)
InChIKeyOPORSPOBLGMUEB-UHFFFAOYSA-N
XLogP6.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018765
tert-butyl N-[2-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019133
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048780
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020778
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020665
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020304
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (CID 18020565) is tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The InChIKey is OPORSPOBLGMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-7-8-9-10-11-14-21-34(27(35)22-32-30(37)38-31(4,5)6)28(25-19-17-23(2)18-20-25)29(36)33-26-16-13-12-15-24(26)3/h12-13,15-20,28H,7-11,14,21-22H2,1-6H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).