N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide

C20H23N5O4 — CID 55590455

IUPACN-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C20H23N5O4/c26-19(16-6-2-1-3-7-16)21-10-11-22-20(27)24-14-12-23(13-15-24)17-8-4-5-9-18(17)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27)
InChIKeyPVGWARLCJCMJJF-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.86
Rot. Bonds6

About N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide

N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide (PubChem CID 55590455) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide
PubChem CID55590455
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C20H23N5O4/c26-19(16-6-2-1-3-7-16)21-10-11-22-20(27)24-14-12-23(13-15-24)17-8-4-5-9-18(17)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27)
InChIKeyPVGWARLCJCMJJF-UHFFFAOYSA-N
XLogP1.86
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.86
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'}

Analyze N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 31235669
4-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 36911975
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
2-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27825892
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide (CID 55590455) is N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide is O=C(NCCNC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is PVGWARLCJCMJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c26-19(16-6-2-1-3-7-16)21-10-11-22-20(27)24-14-12-23(13-15-24)17-8-4-5-9-18(17)25(28)29/h1-9H,10-15H2,(H,21,26)(H,22,27).
What are the key properties of N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).