tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate

C16H25N3O3 — CID 103821711

IUPACtert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
SMILESCNC(=O)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-11-5-10-18-13-8-6-12(7-9-13)14(20)17-4/h6-9,18H,5,10-11H2,1-4H3,(H,17,20)(H,19,21)
InChIKeyOOMOFJYXSAJLFE-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.37
Rot. Bonds6

About tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate

tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate (PubChem CID 103821711) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
PubChem CID103821711
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
SMILESCNC(=O)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-11-5-10-18-13-8-6-12(7-9-13)14(20)17-4/h6-9,18H,5,10-11H2,1-4H3,(H,17,20)(H,19,21)
InChIKeyOOMOFJYXSAJLFE-UHFFFAOYSA-N
XLogP2.37
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.37
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-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
4-[2-(tert-butylamino)ethylamino]-N-methylbenzamide
CID 107444938
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[4-[(4-formamidobenzoyl)amino]butyl]carbamate
CID 166946744
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735218
tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
CID 103821842
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate (CID 103821711) is tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate is CNC(=O)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate?
The InChIKey is OOMOFJYXSAJLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-11-5-10-18-13-8-6-12(7-9-13)14(20)17-4/h6-9,18H,5,10-11H2,1-4H3,(H,17,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate?
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate is sourced from PubChem (CID 103821711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).