tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate

C16H24N4O6 — CID 148838118

IUPACtert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N4O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(20(23)24)8-10(14(17)21)9-12(13)25-4/h8-9,18H,5-7H2,1-4H3,(H2,17,21)(H,19,22)
InChIKeyOUZNEGHUXCFOAM-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.03
Rot. Bonds8

About tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate

tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate (PubChem CID 148838118) has the molecular formula C16H24N4O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
PubChem CID148838118
Molecular FormulaC16H24N4O6
Molecular Weight368.39 g/mol
Exact Mass368.17
IUPAC Nametert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N4O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(20(23)24)8-10(14(17)21)9-12(13)25-4/h8-9,18H,5-7H2,1-4H3,(H2,17,21)(H,19,22)
InChIKeyOUZNEGHUXCFOAM-UHFFFAOYSA-N
XLogP2.03
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
CID 171118409
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
CID 178003324
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate (CID 148838118) is tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?
The InChIKey is OUZNEGHUXCFOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(20(23)24)8-10(14(17)21)9-12(13)25-4/h8-9,18H,5-7H2,1-4H3,(H2,17,21)(H,19,22).
What are the key properties of tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate?
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate has a molecular weight of 368.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate is sourced from PubChem (CID 148838118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).