N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide

C21H25N3O3 — CID 99994784

IUPACN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C21H25N3O3/c1-15-11-13-23(14-12-15)19-7-3-17(4-8-19)16(2)22-21(25)18-5-9-20(10-6-18)24(26)27/h3-10,15-16H,11-14H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyHRRPKFCEUBKDBG-MRXNPFEDSA-N
MW367.45 g/mol
LogP4.32
Rot. Bonds5

About N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide

N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide (PubChem CID 99994784) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
PubChem CID99994784
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C21H25N3O3/c1-15-11-13-23(14-12-15)19-7-3-17(4-8-19)16(2)22-21(25)18-5-9-20(10-6-18)24(26)27/h3-10,15-16H,11-14H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyHRRPKFCEUBKDBG-MRXNPFEDSA-N
XLogP4.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
CID 125042570
2,4,5-trimethyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 100711058
3-fluoro-4-methoxy-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 100614102
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 132666115
4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 94013658
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-methylsulfanylbenzamide
CID 132655322
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55893503
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
CID 48663876
4-methoxy-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-prop-2-enylbenzamide
CID 132659687

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide (CID 99994784) is N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide is CC1CCN(c2ccc([C@@H](C)NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide?
The InChIKey is HRRPKFCEUBKDBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-11-13-23(14-12-15)19-7-3-17(4-8-19)16(2)22-21(25)18-5-9-20(10-6-18)24(26)27/h3-10,15-16H,11-14H2,1-2H3,(H,22,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide?
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide has a molecular weight of 367.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 99994784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).