tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate

C22H34N4O6 — CID 175520929

IUPACtert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
SMILESCC(=O)c1cc(C(=O)N(C)C)c(NC(C)CCCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H34N4O6/c1-14(10-8-9-11-23-21(29)32-22(3,4)5)24-19-17(20(28)25(6)7)12-16(15(2)27)13-18(19)26(30)31/h12-14,24H,8-11H2,1-7H3,(H,23,29)
InChIKeyMFKSIJVVMMEDOZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.99
Rot. Bonds10

About tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate

tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate (PubChem CID 175520929) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
PubChem CID175520929
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Nametert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
SMILESCC(=O)c1cc(C(=O)N(C)C)c(NC(C)CCCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H34N4O6/c1-14(10-8-9-11-23-21(29)32-22(3,4)5)24-19-17(20(28)25(6)7)12-16(15(2)27)13-18(19)26(30)31/h12-14,24H,8-11H2,1-7H3,(H,23,29)
InChIKeyMFKSIJVVMMEDOZ-UHFFFAOYSA-N
XLogP3.99
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
CID 175520862
[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175521013
propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
CID 170945592
[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
CID 172722165
tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
CID 175520983
methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
CID 171118409
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
CID 68789966
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate (CID 175520929) is tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate is CC(=O)c1cc(C(=O)N(C)C)c(NC(C)CCCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate?
The InChIKey is MFKSIJVVMMEDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-14(10-8-9-11-23-21(29)32-22(3,4)5)24-19-17(20(28)25(6)7)12-16(15(2)27)13-18(19)26(30)31/h12-14,24H,8-11H2,1-7H3,(H,23,29).
What are the key properties of tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate?
tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate is sourced from PubChem (CID 175520929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).