4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide

C21H25ClN4O4 — CID 55912843

IUPAC4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
SMILESCOc1ccc(CCCNC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H25ClN4O4/c1-30-18-7-4-16(5-8-18)3-2-10-23-21(27)25-13-11-24(12-14-25)19-9-6-17(22)15-20(19)26(28)29/h4-9,15H,2-3,10-14H2,1H3,(H,23,27)
InChIKeyKGZSNSGLLHZTIE-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.72
Rot. Bonds7

About 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide

4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide (PubChem CID 55912843) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
PubChem CID55912843
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
SMILESCOc1ccc(CCCNC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H25ClN4O4/c1-30-18-7-4-16(5-8-18)3-2-10-23-21(27)25-13-11-24(12-14-25)19-9-6-17(22)15-20(19)26(28)29/h4-9,15H,2-3,10-14H2,1H3,(H,23,27)
InChIKeyKGZSNSGLLHZTIE-UHFFFAOYSA-N
XLogP3.72
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.72
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-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 41355300
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
4-(2-ethoxyphenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 60542874
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
N-[4-(4-methoxyphenyl)butyl]pyrrolidine-1-carboxamide
CID 75377861
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
4-hydroxy-N-[3-(4-methoxyphenyl)propyl]piperidine-1-carboxamide
CID 118398472
4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
CID 55472835
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide (CID 55912843) is 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide is COc1ccc(CCCNC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide?
The InChIKey is KGZSNSGLLHZTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-30-18-7-4-16(5-8-18)3-2-10-23-21(27)25-13-11-24(12-14-25)19-9-6-17(22)15-20(19)26(28)29/h4-9,15H,2-3,10-14H2,1H3,(H,23,27).
What are the key properties of 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide?
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 55912843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).