N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide

C20H30N4O4 — CID 55950137

IUPACN-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)CCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O4/c1-3-15(4-2)20(26)23-13-10-16(11-14-23)22-19(25)9-12-21-17-7-5-6-8-18(17)24(27)28/h5-8,15-16,21H,3-4,9-14H2,1-2H3,(H,22,25)
InChIKeyAYVDMOMXUPEDPG-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.94
Rot. Bonds9

About N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide

N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide (PubChem CID 55950137) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
PubChem CID55950137
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)CCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O4/c1-3-15(4-2)20(26)23-13-10-16(11-14-23)22-19(25)9-12-21-17-7-5-6-8-18(17)24(27)28/h5-8,15-16,21H,3-4,9-14H2,1-2H3,(H,22,25)
InChIKeyAYVDMOMXUPEDPG-UHFFFAOYSA-N
XLogP2.94
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.94
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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Related Compounds

ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329021
ethyl 4-[3-(2-cyanoanilino)propanoylamino]piperidine-1-carboxylate
CID 109028898
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
N-[1-(2-ethylhexanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 55962161
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
CID 102554767
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55950899
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
CID 119213261
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide (CID 55950137) is N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide is CCC(CC)C(=O)N1CCC(NC(=O)CCNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is AYVDMOMXUPEDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-15(4-2)20(26)23-13-10-16(11-14-23)22-19(25)9-12-21-17-7-5-6-8-18(17)24(27)28/h5-8,15-16,21H,3-4,9-14H2,1-2H3,(H,22,25).
What are the key properties of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide?
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 390.48 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 55950137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).