N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C22H26N4O4 — CID 45351239

IUPACN-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C22H26N4O4/c1-16(21(27)24-19-9-5-6-10-20(19)26(29)30)25-13-11-18(12-14-25)22(28)23-15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyBZUPTNIPRQBPHX-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.95
Rot. Bonds7

About N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 45351239) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID45351239
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C22H26N4O4/c1-16(21(27)24-19-9-5-6-10-20(19)26(29)30)25-13-11-18(12-14-25)22(28)23-15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyBZUPTNIPRQBPHX-UHFFFAOYSA-N
XLogP2.95
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.95
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

N-benzyl-1-[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 27106897
N-benzyl-1-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25479597
N-benzyl-1-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25494160
N-(2-nitrophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 46667378
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
N-benzyl-1-[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 46631267
1-[1-(benzylamino)-1-oxopropan-2-yl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 46444393
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 55410920
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905069
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
2-[3-(methylamino)piperidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 119919331
N-(2-nitrophenyl)-2-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
CID 71846089

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 45351239) is N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is BZUPTNIPRQBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-16(21(27)24-19-9-5-6-10-20(19)26(29)30)25-13-11-18(12-14-25)22(28)23-15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 45351239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).