4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide

C22H29ClN3O2+ — CID 7211458

IUPAC4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide
SMILESCOc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)/p+1
InChIKeyPZWHEQIOEMDZEH-UHFFFAOYSA-O
MW402.95 g/mol
LogP2.26
Rot. Bonds8

About 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide

4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide (PubChem CID 7211458) has the molecular formula C22H29ClN3O2+ and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide
PubChem CID7211458
Molecular FormulaC22H29ClN3O2+
Molecular Weight402.95 g/mol
Exact Mass402.19
IUPAC Name4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide
SMILESCOc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)/p+1
InChIKeyPZWHEQIOEMDZEH-UHFFFAOYSA-O
XLogP2.26
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
2-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-5-sulfamoylbenzamide
CID 9499127
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
3,5-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 10024401
bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide
CID 71658206
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-[6-(2,6-dimethoxyphenoxy)hexyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 4536710
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 44532094
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
CID 44532093
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 46054193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide (CID 7211458) is 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide is COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide?
The InChIKey is PZWHEQIOEMDZEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)/p+1.
What are the key properties of 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide?
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide has a molecular weight of 402.95 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]benzamide is sourced from PubChem (CID 7211458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).