N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

C19H27N5O4 — CID 55713007

IUPACN-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C19H27N5O4/c25-18(21-10-9-20-16-3-5-17(6-4-16)24(27)28)15-7-13-23(14-8-15)19(26)22-11-1-2-12-22/h3-6,15,20H,1-2,7-14H2,(H,21,25)
InChIKeyPLJODKAHDUHCTF-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.05
Rot. Bonds6

About N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 55713007) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
PubChem CID55713007
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC NameN-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C19H27N5O4/c25-18(21-10-9-20-16-3-5-17(6-4-16)24(27)28)15-7-13-23(14-8-15)19(26)22-11-1-2-12-22/h3-6,15,20H,1-2,7-14H2,(H,21,25)
InChIKeyPLJODKAHDUHCTF-UHFFFAOYSA-N
XLogP2.05
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

N-[2-(4-nitroanilino)ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 32562189
1-(naphthalene-1-carbonyl)-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
CID 41262875
1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
CID 41262550
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161
1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929025
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
CID 86973524
N-(3-methoxypropyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 125145382
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722692
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
4-ethoxy-N'-methyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959186

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (CID 55713007) is N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)N2CCCC2)CC1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is PLJODKAHDUHCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c25-18(21-10-9-20-16-3-5-17(6-4-16)24(27)28)15-7-13-23(14-8-15)19(26)22-11-1-2-12-22/h3-6,15,20H,1-2,7-14H2,(H,21,25).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55713007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).