N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide

C15H20Cl3N3O3 — CID 3092412

IUPACN-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
SMILESCCCCCCC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3O3/c1-2-3-4-5-6-13(22)20-14(15(16,17)18)19-11-7-9-12(10-8-11)21(23)24/h7-10,14,19H,2-6H2,1H3,(H,20,22)
InChIKeyFRGXFVPWGRPRNC-UHFFFAOYSA-N
MW396.70 g/mol
LogP4.79
Rot. Bonds9

About N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide

N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide (PubChem CID 3092412) has the molecular formula C15H20Cl3N3O3 and a molecular weight of 396.70 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
PubChem CID3092412
Molecular FormulaC15H20Cl3N3O3
Molecular Weight396.70 g/mol
Exact Mass395.06
IUPAC NameN-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
SMILESCCCCCCC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3O3/c1-2-3-4-5-6-13(22)20-14(15(16,17)18)19-11-7-9-12(10-8-11)21(23)24/h7-10,14,19H,2-6H2,1H3,(H,20,22)
InChIKeyFRGXFVPWGRPRNC-UHFFFAOYSA-N
XLogP4.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pentadecanamide
CID 3465119
N-[1-(4-bromoanilino)-2,2,2-trichloroethyl]heptanamide
CID 3118264
methyl 4-[[2,2,2-trichloro-1-(decanoylamino)ethyl]amino]benzoate
CID 4613773
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
N-[2,2,2-trichloro-1-(3-chloroanilino)ethyl]octanamide
CID 3145489
1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
CID 7064886
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
CID 3093600

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide (CID 3092412) is N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide is CCCCCCC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide?
The InChIKey is FRGXFVPWGRPRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl3N3O3/c1-2-3-4-5-6-13(22)20-14(15(16,17)18)19-11-7-9-12(10-8-11)21(23)24/h7-10,14,19H,2-6H2,1H3,(H,20,22).
What are the key properties of N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide?
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide has a molecular weight of 396.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide is sourced from PubChem (CID 3092412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).