2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide

C21H25ClN4O3 — CID 16889747

IUPAC2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
SMILESCN1CCN(c2ccc(CCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3/c1-24-11-13-25(14-12-24)17-6-4-16(5-7-17)3-2-10-23-21(27)19-9-8-18(26(28)29)15-20(19)22/h4-9,15H,2-3,10-14H2,1H3,(H,23,27)
InChIKeyKIOHJQJIVHVCRV-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.36
Rot. Bonds7

About 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide

2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide (PubChem CID 16889747) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
PubChem CID16889747
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
SMILESCN1CCN(c2ccc(CCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C21H25ClN4O3/c1-24-11-13-25(14-12-24)17-6-4-16(5-7-17)3-2-10-23-21(27)19-9-8-18(26(28)29)15-20(19)22/h4-9,15H,2-3,10-14H2,1H3,(H,23,27)
InChIKeyKIOHJQJIVHVCRV-UHFFFAOYSA-N
XLogP3.36
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide 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-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
3,4-dichloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzamide
CID 16889710
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
CID 16889762
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide (CID 16889747) is 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide is CN1CCN(c2ccc(CCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide?
The InChIKey is KIOHJQJIVHVCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-24-11-13-25(14-12-24)17-6-4-16(5-7-17)3-2-10-23-21(27)19-9-8-18(26(28)29)15-20(19)22/h4-9,15H,2-3,10-14H2,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide?
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide has a molecular weight of 416.91 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide is sourced from PubChem (CID 16889747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).