1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid

C21H23N3O5 — CID 119168214

IUPAC1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O5/c25-19(10-13-22-17-8-4-5-9-18(17)24(28)29)23-14-11-21(12-15-23,20(26)27)16-6-2-1-3-7-16/h1-9,22H,10-15H2,(H,26,27)
InChIKeyARDGKALNXSBTDP-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.04
Rot. Bonds7

About 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid

1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168214) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168214
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O5/c25-19(10-13-22-17-8-4-5-9-18(17)24(28)29)23-14-11-21(12-15-23,20(26)27)16-6-2-1-3-7-16/h1-9,22H,10-15H2,(H,26,27)
InChIKeyARDGKALNXSBTDP-UHFFFAOYSA-N
XLogP3.04
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.04
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

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 75398909
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168487
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid (CID 119168214) is 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is ARDGKALNXSBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-19(10-13-22-17-8-4-5-9-18(17)24(28)29)23-14-11-21(12-15-23,20(26)27)16-6-2-1-3-7-16/h1-9,22H,10-15H2,(H,26,27).
What are the key properties of 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).