3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal

C21H25N3O3 — CID 139535757

IUPAC3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal
SMILESCc1ccc(C(C(C=O)Nc2ccccc2[N+](=O)[O-])N2CCCCC2)cc1
InChIInChI=1S/C21H25N3O3/c1-16-9-11-17(12-10-16)21(23-13-5-2-6-14-23)19(15-25)22-18-7-3-4-8-20(18)24(26)27/h3-4,7-12,15,19,21-22H,2,5-6,13-14H2,1H3
InChIKeyJEWXBRLSNWDASS-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.11
Rot. Bonds7

About 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal

3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal (PubChem CID 139535757) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal
PubChem CID139535757
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal
SMILESCc1ccc(C(C(C=O)Nc2ccccc2[N+](=O)[O-])N2CCCCC2)cc1
InChIInChI=1S/C21H25N3O3/c1-16-9-11-17(12-10-16)21(23-13-5-2-6-14-23)19(15-25)22-18-7-3-4-8-20(18)24(26)27/h3-4,7-12,15,19,21-22H,2,5-6,13-14H2,1H3
InChIKeyJEWXBRLSNWDASS-UHFFFAOYSA-N
XLogP4.11
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
CID 32806144
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
1-[(2R)-2-nitro-1-phenylpropyl]piperidine
CID 134884394
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal
CID 139535886
5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 43865881
3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405
N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
CID 175081852
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
1-(4-methylphenyl)-1-piperidin-1-ylbutan-2-amine
CID 55016527
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal?
The IUPAC name of 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal (CID 139535757) is 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal.
What is the SMILES notation for 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal?
The canonical SMILES for 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal is Cc1ccc(C(C(C=O)Nc2ccccc2[N+](=O)[O-])N2CCCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal?
The InChIKey is JEWXBRLSNWDASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-9-11-17(12-10-16)21(23-13-5-2-6-14-23)19(15-25)22-18-7-3-4-8-20(18)24(26)27/h3-4,7-12,15,19,21-22H,2,5-6,13-14H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal?
3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal has a molecular weight of 367.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal is sourced from PubChem (CID 139535757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).