2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide

C27H29N3O3 — CID 3609597

IUPAC2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-2-20-8-10-23(11-9-20)28-27(31)25-19-24(30(32)33)12-13-26(25)29-16-14-22(15-17-29)18-21-6-4-3-5-7-21/h3-13,19,22H,2,14-18H2,1H3,(H,28,31)
InChIKeyLMLOOSMXHOZBEJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.87
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide

2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide (PubChem CID 3609597) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
PubChem CID3609597
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-2-20-8-10-23(11-9-20)28-27(31)25-19-24(30(32)33)12-13-26(25)29-16-14-22(15-17-29)18-21-6-4-3-5-7-21/h3-13,19,22H,2,14-18H2,1H3,(H,28,31)
InChIKeyLMLOOSMXHOZBEJ-UHFFFAOYSA-N
XLogP5.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
CID 42757368
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4217425
[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 3888075
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 38333011
[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 25354760
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
2-(4-benzylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 3408766
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide (CID 3609597) is 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide is CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide?
The InChIKey is LMLOOSMXHOZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-20-8-10-23(11-9-20)28-27(31)25-19-24(30(32)33)12-13-26(25)29-16-14-22(15-17-29)18-21-6-4-3-5-7-21/h3-13,19,22H,2,14-18H2,1H3,(H,28,31).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide?
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide has a molecular weight of 443.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 3609597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).