N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide

C23H28N4O4 — CID 46442916

IUPACN-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide
SMILESCC1CC(C)CN(C(=O)c2ccccc2NC(=O)CCNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C23H28N4O4/c1-16-13-17(2)15-26(14-16)23(29)18-7-3-4-8-19(18)25-22(28)11-12-24-20-9-5-6-10-21(20)27(30)31/h3-10,16-17,24H,11-15H2,1-2H3,(H,25,28)
InChIKeyKKSNHFXLSLBZKP-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.15
Rot. Bonds7

About N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide

N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide (PubChem CID 46442916) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide
PubChem CID46442916
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide
SMILESCC1CC(C)CN(C(=O)c2ccccc2NC(=O)CCNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C23H28N4O4/c1-16-13-17(2)15-26(14-16)23(29)18-7-3-4-8-19(18)25-22(28)11-12-24-20-9-5-6-10-21(20)27(30)31/h3-10,16-17,24H,11-15H2,1-2H3,(H,25,28)
InChIKeyKKSNHFXLSLBZKP-UHFFFAOYSA-N
XLogP4.15
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide (CID 46442916) is N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide is CC1CC(C)CN(C(=O)c2ccccc2NC(=O)CCNc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is KKSNHFXLSLBZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-13-17(2)15-26(14-16)23(29)18-7-3-4-8-19(18)25-22(28)11-12-24-20-9-5-6-10-21(20)27(30)31/h3-10,16-17,24H,11-15H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide?
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 424.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 46442916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).