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

C29H32Cl2N4O3 — CID 44532250

IUPAC3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIInChI=1S/C29H32Cl2N4O3/c1-38-27-7-3-2-6-26(27)35-16-14-34(15-17-35)13-5-4-12-32-28(36)21-8-10-25(11-9-21)33-29(37)22-18-23(30)20-24(31)19-22/h2-3,6-11,18-20H,4-5,12-17H2,1H3,(H,32,36)(H,33,37)
InChIKeyKGADURBHOXIBPI-UHFFFAOYSA-N
MW555.51 g/mol
LogP5.59
Rot. Bonds10

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

3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide (PubChem CID 44532250) has the molecular formula C29H32Cl2N4O3 and a molecular weight of 555.51 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
PubChem CID44532250
Molecular FormulaC29H32Cl2N4O3
Molecular Weight555.51 g/mol
Exact Mass554.19
IUPAC Name3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIInChI=1S/C29H32Cl2N4O3/c1-38-27-7-3-2-6-26(27)35-16-14-34(15-17-35)13-5-4-12-32-28(36)21-8-10-25(11-9-21)33-29(37)22-18-23(30)20-24(31)19-22/h2-3,6-11,18-20H,4-5,12-17H2,1H3,(H,32,36)(H,33,37)
InChIKeyKGADURBHOXIBPI-UHFFFAOYSA-N
XLogP5.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide (CID 44532250) is 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The InChIKey is KGADURBHOXIBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3/c1-38-27-7-3-2-6-26(27)35-16-14-34(15-17-35)13-5-4-12-32-28(36)21-8-10-25(11-9-21)33-29(37)22-18-23(30)20-24(31)19-22/h2-3,6-11,18-20H,4-5,12-17H2,1H3,(H,32,36)(H,33,37).
What are the key properties of 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide has a molecular weight of 555.51 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 44532250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).