N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide

C18H28N4O3 — CID 86923612

IUPACN-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H28N4O3/c1-4-14(2)19-18(23)13-20-8-10-21(11-9-20)15(3)16-6-5-7-17(12-16)22(24)25/h5-7,12,14-15H,4,8-11,13H2,1-3H3,(H,19,23)
InChIKeySMBMHDICPSOUSL-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.19
Rot. Bonds7

About N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide (PubChem CID 86923612) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
PubChem CID86923612
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H28N4O3/c1-4-14(2)19-18(23)13-20-8-10-21(11-9-20)15(3)16-6-5-7-17(12-16)22(24)25/h5-7,12,14-15H,4,8-11,13H2,1-3H3,(H,19,23)
InChIKeySMBMHDICPSOUSL-UHFFFAOYSA-N
XLogP2.19
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
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'}

Analyze N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide 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

2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 134045501
N-butan-2-yl-2-[4-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]piperazin-1-yl]acetamide
CID 134045399
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
N-[(2R)-butan-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7467794
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
N-butan-2-yl-2-[4-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 86923605

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide (CID 86923612) is N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide?
The InChIKey is SMBMHDICPSOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-14(2)19-18(23)13-20-8-10-21(11-9-20)15(3)16-6-5-7-17(12-16)22(24)25/h5-7,12,14-15H,4,8-11,13H2,1-3H3,(H,19,23).
What are the key properties of N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 86923612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).