tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate

C24H40N2O3 — CID 162755789

IUPACtert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
SMILESCCCCCCCCCCc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H40N2O3/c1-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)26-22(27)18-19-25-23(28)29-24(2,3)4/h14-17H,5-13,18-19H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyCRXNGRDCDGUXMC-UHFFFAOYSA-N
MW404.60 g/mol
LogP6.22
Rot. Bonds13

About tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate (PubChem CID 162755789) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
PubChem CID162755789
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Nametert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
SMILESCCCCCCCCCCc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H40N2O3/c1-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)26-22(27)18-19-25-23(28)29-24(2,3)4/h14-17H,5-13,18-19H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyCRXNGRDCDGUXMC-UHFFFAOYSA-N
XLogP6.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
N-(4-heptylphenyl)heptanamide
CID 101077737
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
tert-butyl N-[3-oxo-3-[[4-[[2-(4-propylphenoxy)acetyl]amino]phenyl]methylamino]propyl]carbamate
CID 108920495
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
1-(4-heptylphenyl)-3-propylurea
CID 142021842
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920089
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate (CID 162755789) is tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate is CCCCCCCCCCc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate?
The InChIKey is CRXNGRDCDGUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)26-22(27)18-19-25-23(28)29-24(2,3)4/h14-17H,5-13,18-19H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate has a molecular weight of 404.60 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 162755789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).