1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide

C19H28N4O4 — CID 9278907

IUPAC1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)NCCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)18(25)22-12-8-14(9-13-22)17(24)21-11-10-20-15-6-4-5-7-16(15)23(26)27/h4-7,14,20H,8-13H2,1-3H3,(H,21,24)
InChIKeyULRGXWUDDYUCAI-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.41
Rot. Bonds6

About 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide (PubChem CID 9278907) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
PubChem CID9278907
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)NCCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)18(25)22-12-8-14(9-13-22)17(24)21-11-10-20-15-6-4-5-7-16(15)23(26)27/h4-7,14,20H,8-13H2,1-3H3,(H,21,24)
InChIKeyULRGXWUDDYUCAI-UHFFFAOYSA-N
XLogP2.41
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
(3R)-1-cyclopropyl-N-[2-(2-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94074863
tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 97247486
1-(2,2-dimethylpropanoyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18126290
1-(2,2-dimethylpropanoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 51181932
1-(2,2-dimethylpropanoyl)-N-(3-hydroxy-3-phenylpropyl)piperidine-4-carboxamide
CID 111471638
1-(2,2-dimethylpropanoyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 17224372
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide (CID 9278907) is 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide is CC(C)(C)C(=O)N1CCC(C(=O)NCCNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide?
The InChIKey is ULRGXWUDDYUCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)18(25)22-12-8-14(9-13-22)17(24)21-11-10-20-15-6-4-5-7-16(15)23(26)27/h4-7,14,20H,8-13H2,1-3H3,(H,21,24).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 9278907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).