N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide

C27H29N3O3 — CID 58425606

IUPACN-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(c2ccc([N+](=O)[O-])c(CCc3ccccc3)c2)CC1
InChIInChI=1S/C27H29N3O3/c31-27(28-20-22-9-5-2-6-10-22)23-15-17-29(18-16-23)25-13-14-26(30(32)33)24(19-25)12-11-21-7-3-1-4-8-21/h1-10,13-14,19,23H,11-12,15-18,20H2,(H,28,31)
InChIKeyOTMGAGOPXBMQII-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.91
Rot. Bonds8

About N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide

N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide (PubChem CID 58425606) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
PubChem CID58425606
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(c2ccc([N+](=O)[O-])c(CCc3ccccc3)c2)CC1
InChIInChI=1S/C27H29N3O3/c31-27(28-20-22-9-5-2-6-10-22)23-15-17-29(18-16-23)25-13-14-26(30(32)33)24(19-25)12-11-21-7-3-1-4-8-21/h1-10,13-14,19,23H,11-12,15-18,20H2,(H,28,31)
InChIKeyOTMGAGOPXBMQII-UHFFFAOYSA-N
XLogP4.91
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.91
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

N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
N-benzyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152955
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
CID 158677970
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
1-(5-bromo-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453814
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
CID 17152448
N-benzyl-1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 26653556
N-benzyl-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53146132
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638
N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 45351239

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide (CID 58425606) is N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(c2ccc([N+](=O)[O-])c(CCc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is OTMGAGOPXBMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-27(28-20-22-9-5-2-6-10-22)23-15-17-29(18-16-23)25-13-14-26(30(32)33)24(19-25)12-11-21-7-3-1-4-8-21/h1-10,13-14,19,23H,11-12,15-18,20H2,(H,28,31).
What are the key properties of N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide?
N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 58425606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).