N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide

C18H27N5O3 — CID 68680082

IUPACN,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(C)c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C18H27N5O3/c1-19-10-12-22(13-11-19)18(24)20(2)15-6-7-16(23(25)26)17(14-15)21-8-4-3-5-9-21/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyFBVNBYPXIZERRC-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.39
Rot. Bonds3

About N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide

N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 68680082) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide
PubChem CID68680082
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC NameN,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(C)c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C18H27N5O3/c1-19-10-12-22(13-11-19)18(24)20(2)15-6-7-16(23(25)26)17(14-15)21-8-4-3-5-9-21/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyFBVNBYPXIZERRC-UHFFFAOYSA-N
XLogP2.39
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide (CID 68680082) is N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide is CN1CCN(C(=O)N(C)c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is FBVNBYPXIZERRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-19-10-12-22(13-11-19)18(24)20(2)15-6-7-16(23(25)26)17(14-15)21-8-4-3-5-9-21/h6-7,14H,3-5,8-13H2,1-2H3.
What are the key properties of N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide?
N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 68680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).