[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate

C18H26N4O6 — CID 175521013

IUPAC[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
SMILESCC(=O)c1cc(C(=O)N(C)C)c(N[C@H](C)CCCCOC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O6/c1-11(7-5-6-8-28-18(19)25)20-16-14(17(24)21(3)4)9-13(12(2)23)10-15(16)22(26)27/h9-11,20H,5-8H2,1-4H3,(H2,19,25)/t11-/m1/s1
InChIKeyOEAJOFRTBUAZHI-LLVKDONJSA-N
MW394.43 g/mol
LogP2.57
Rot. Bonds10

About [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate

[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate (PubChem CID 175521013) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate.

Molecular Properties

Compound Name[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
PubChem CID175521013
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
SMILESCC(=O)c1cc(C(=O)N(C)C)c(N[C@H](C)CCCCOC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O6/c1-11(7-5-6-8-28-18(19)25)20-16-14(17(24)21(3)4)9-13(12(2)23)10-15(16)22(26)27/h9-11,20H,5-8H2,1-4H3,(H2,19,25)/t11-/m1/s1
InChIKeyOEAJOFRTBUAZHI-LLVKDONJSA-N
XLogP2.57
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.57
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
tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
CID 175520929
[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175520943
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
CID 172722165
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
CID 2834845

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
The IUPAC name of [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate (CID 175521013) is [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate.
What is the SMILES notation for [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
The canonical SMILES for [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate is CC(=O)c1cc(C(=O)N(C)C)c(N[C@H](C)CCCCOC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
The InChIKey is OEAJOFRTBUAZHI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-11(7-5-6-8-28-18(19)25)20-16-14(17(24)21(3)4)9-13(12(2)23)10-15(16)22(26)27/h9-11,20H,5-8H2,1-4H3,(H2,19,25)/t11-/m1/s1.
What are the key properties of [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate?
[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate has a molecular weight of 394.43 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate is sourced from PubChem (CID 175521013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).