N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide

C25H26N4O3 — CID 67183429

IUPACN-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide
SMILESO=C(C1CCCCN1)N(c1ccccc1)c1ccc([N+](=O)[O-])c(NCc2ccccc2)c1
InChIInChI=1S/C25H26N4O3/c30-25(22-13-7-8-16-26-22)28(20-11-5-2-6-12-20)21-14-15-24(29(31)32)23(17-21)27-18-19-9-3-1-4-10-19/h1-6,9-12,14-15,17,22,26-27H,7-8,13,16,18H2
InChIKeyXCHUDAUTEMTXCM-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.01
Rot. Bonds7

About N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide

N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide (PubChem CID 67183429) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide
PubChem CID67183429
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide
SMILESO=C(C1CCCCN1)N(c1ccccc1)c1ccc([N+](=O)[O-])c(NCc2ccccc2)c1
InChIInChI=1S/C25H26N4O3/c30-25(22-13-7-8-16-26-22)28(20-11-5-2-6-12-20)21-14-15-24(29(31)32)23(17-21)27-18-19-9-3-1-4-10-19/h1-6,9-12,14-15,17,22,26-27H,7-8,13,16,18H2
InChIKeyXCHUDAUTEMTXCM-UHFFFAOYSA-N
XLogP5.01
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-(piperidine-2-carbonyl)anilino]propanoic acid
CID 61160685
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
CID 64563599
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone
CID 67183263
N-benzyl-N-cyclopropylpiperidine-2-carboxamide
CID 43579225
N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308
N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
CID 67181627
2-(N-[(2S)-pyrrolidine-2-carbonyl]anilino)acetic acid
CID 61160891
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347
N-benzyl-N-propylazepane-2-carboxamide
CID 64564177
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide?
The IUPAC name of N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide (CID 67183429) is N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide.
What is the SMILES notation for N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide?
The canonical SMILES for N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide is O=C(C1CCCCN1)N(c1ccccc1)c1ccc([N+](=O)[O-])c(NCc2ccccc2)c1.
What is the InChIKey of N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide?
The InChIKey is XCHUDAUTEMTXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-25(22-13-7-8-16-26-22)28(20-11-5-2-6-12-20)21-14-15-24(29(31)32)23(17-21)27-18-19-9-3-1-4-10-19/h1-6,9-12,14-15,17,22,26-27H,7-8,13,16,18H2.
What are the key properties of N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide?
N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide is sourced from PubChem (CID 67183429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).