3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride

C30H35Cl3N4O4 — CID 44532148

IUPAC3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1.Cl
InChIInChI=1S/C30H34Cl2N4O4.ClH/c1-39-26-9-10-27(28(20-26)40-2)36-15-13-35(14-16-36)12-4-3-11-33-29(37)21-5-7-25(8-6-21)34-30(38)22-17-23(31)19-24(32)18-22;/h5-10,17-20H,3-4,11-16H2,1-2H3,(H,33,37)(H,34,38);1H
InChIKeyMCMQRGIFMYJJMC-UHFFFAOYSA-N
MW621.99 g/mol
LogP6.02
Rot. Bonds11

About 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride

3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride (PubChem CID 44532148) has the molecular formula C30H35Cl3N4O4 and a molecular weight of 621.99 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride
PubChem CID44532148
Molecular FormulaC30H35Cl3N4O4
Molecular Weight621.99 g/mol
Exact Mass620.17
IUPAC Name3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1.Cl
InChIInChI=1S/C30H34Cl2N4O4.ClH/c1-39-26-9-10-27(28(20-26)40-2)36-15-13-35(14-16-36)12-4-3-11-33-29(37)21-5-7-25(8-6-21)34-30(38)22-17-23(31)19-24(32)18-22;/h5-10,17-20H,3-4,11-16H2,1-2H3,(H,33,37)(H,34,38);1H
InChIKeyMCMQRGIFMYJJMC-UHFFFAOYSA-N
XLogP6.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.99
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride (CID 44532148) is 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1.Cl.
What is the InChIKey of 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride?
The InChIKey is MCMQRGIFMYJJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4.ClH/c1-39-26-9-10-27(28(20-26)40-2)36-15-13-35(14-16-36)12-4-3-11-33-29(37)21-5-7-25(8-6-21)34-30(38)22-17-23(31)19-24(32)18-22;/h5-10,17-20H,3-4,11-16H2,1-2H3,(H,33,37)(H,34,38);1H.
What are the key properties of 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride?
3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride has a molecular weight of 621.99 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 44532148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).