tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate

C14H19Cl2N3O3 — CID 51266128

IUPACtert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-5-4-11(20)19-8-6-9(15)12(17)10(16)7-8/h6-7H,4-5,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyDXYPEBIMINRBLS-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate (PubChem CID 51266128) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
PubChem CID51266128
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Nametert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-5-4-11(20)19-8-6-9(15)12(17)10(16)7-8/h6-7H,4-5,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyDXYPEBIMINRBLS-UHFFFAOYSA-N
XLogP3.43
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
CID 70812164
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3-oxopropyl]carbamate
CID 154760852
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate (CID 51266128) is tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate?
The InChIKey is DXYPEBIMINRBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-5-4-11(20)19-8-6-9(15)12(17)10(16)7-8/h6-7H,4-5,17H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate has a molecular weight of 348.23 g/mol, XLogP of 3.43, 4 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-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 51266128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).