3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide

C13H17ClN4O3 — CID 56773092

IUPAC3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide
SMILESCCN1CCN(c2c(Cl)cc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN4O3/c1-2-16-3-5-17(6-4-16)12-10(14)7-9(13(15)19)8-11(12)18(20)21/h7-8H,2-6H2,1H3,(H2,15,19)
InChIKeyKGHJDYMFQQDXRI-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.49
Rot. Bonds4

About 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide

3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide (PubChem CID 56773092) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide
PubChem CID56773092
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide
SMILESCCN1CCN(c2c(Cl)cc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN4O3/c1-2-16-3-5-17(6-4-16)12-10(14)7-9(13(15)19)8-11(12)18(20)21/h7-8H,2-6H2,1H3,(H2,15,19)
InChIKeyKGHJDYMFQQDXRI-UHFFFAOYSA-N
XLogP1.49
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.49
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'}

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Related Compounds

ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 56773097
1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
CID 50879491
3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 17017756
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 35784714
3,5-dichloro-4-nitrobenzamide
CID 121228420
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide (CID 56773092) is 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide is CCN1CCN(c2c(Cl)cc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide?
The InChIKey is KGHJDYMFQQDXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-2-16-3-5-17(6-4-16)12-10(14)7-9(13(15)19)8-11(12)18(20)21/h7-8H,2-6H2,1H3,(H2,15,19).
What are the key properties of 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide?
3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide has a molecular weight of 312.76 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 56773092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).