4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide

C26H34N4O3 — CID 126577390

IUPAC4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H34N4O3/c31-26(23-7-5-21(6-8-23)22-9-11-25(12-10-22)30(32)33)27-15-4-16-28-19-13-24(14-20-28)29-17-2-1-3-18-29/h5-12,24H,1-4,13-20H2,(H,27,31)
InChIKeyLYSHSUCYLVPVRR-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.33
Rot. Bonds8

About 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide

4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide (PubChem CID 126577390) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
PubChem CID126577390
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H34N4O3/c31-26(23-7-5-21(6-8-23)22-9-11-25(12-10-22)30(32)33)27-15-4-16-28-19-13-24(14-20-28)29-17-2-1-3-18-29/h5-12,24H,1-4,13-20H2,(H,27,31)
InChIKeyLYSHSUCYLVPVRR-UHFFFAOYSA-N
XLogP4.33
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
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

4-[4-(hydroxymethyl)phenyl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462328
4-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577342
4-[4-(morpholin-4-ylmethyl)phenyl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577401
4-morpholin-4-yl-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577349
[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone
CID 71619133
N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 123757094
4-(3-methoxyphenoxy)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462134
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
CID 22322246
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide?
The IUPAC name of 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide (CID 126577390) is 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide is O=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide?
The InChIKey is LYSHSUCYLVPVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c31-26(23-7-5-21(6-8-23)22-9-11-25(12-10-22)30(32)33)27-15-4-16-28-19-13-24(14-20-28)29-17-2-1-3-18-29/h5-12,24H,1-4,13-20H2,(H,27,31).
What are the key properties of 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide?
4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide has a molecular weight of 450.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 126577390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).