N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide

C18H27N5O6 — CID 54061836

IUPACN-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
SMILESCC1(C)CC(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)N1O
InChIInChI=1S/C18H27N5O6/c1-17(2)11-13(18(3,4)23(17)29)16(24)20-9-5-8-19-14-7-6-12(21(25)26)10-15(14)22(27)28/h6-7,10,13,19,29H,5,8-9,11H2,1-4H3,(H,20,24)
InChIKeyPYKGXZMBIPKSFJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.69
Rot. Bonds8

About N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide

N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide (PubChem CID 54061836) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
PubChem CID54061836
Molecular FormulaC18H27N5O6
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC NameN-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
SMILESCC1(C)CC(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)N1O
InChIInChI=1S/C18H27N5O6/c1-17(2)11-13(18(3,4)23(17)29)16(24)20-9-5-8-19-14-7-6-12(21(25)26)10-15(14)22(27)28/h6-7,10,13,19,29H,5,8-9,11H2,1-4H3,(H,20,24)
InChIKeyPYKGXZMBIPKSFJ-UHFFFAOYSA-N
XLogP2.69
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119799063
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
2-(2,4-dinitroanilino)acetate
CID 4738135
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
3-amino-6-(2,4-dinitroanilino)hexanoate
CID 71463471

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide (CID 54061836) is N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide is CC1(C)CC(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)N1O.
What is the InChIKey of N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The InChIKey is PYKGXZMBIPKSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O6/c1-17(2)11-13(18(3,4)23(17)29)16(24)20-9-5-8-19-14-7-6-12(21(25)26)10-15(14)22(27)28/h6-7,10,13,19,29H,5,8-9,11H2,1-4H3,(H,20,24).
What are the key properties of N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dinitroanilino)propyl]-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 54061836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).