N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide

C21H26N4O3 — CID 55634194

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O3/c26-21(19-9-4-5-10-20(19)25(27)28)22-11-6-12-23-13-15-24(16-14-23)17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,22,26)
InChIKeyPLVUDNYQJDTUBU-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.53
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide (PubChem CID 55634194) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
PubChem CID55634194
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O3/c26-21(19-9-4-5-10-20(19)25(27)28)22-11-6-12-23-13-15-24(16-14-23)17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,22,26)
InChIKeyPLVUDNYQJDTUBU-UHFFFAOYSA-N
XLogP2.53
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methoxyethoxy)benzamide
CID 55997633
2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892632
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-bromobenzamide
CID 14762566
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide (CID 55634194) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide?
The InChIKey is PLVUDNYQJDTUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-21(19-9-4-5-10-20(19)25(27)28)22-11-6-12-23-13-15-24(16-14-23)17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,22,26).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide has a molecular weight of 382.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide is sourced from PubChem (CID 55634194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).