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

C31H36Cl2N4O2 — CID 44532244

IUPAC3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
SMILESCC(C)c1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C31H36Cl2N4O2/c1-22(2)23-7-11-29(12-8-23)37-17-15-36(16-18-37)14-4-3-13-34-30(38)24-5-9-28(10-6-24)35-31(39)25-19-26(32)21-27(33)20-25/h5-12,19-22H,3-4,13-18H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyYHLZINJOZADZRZ-UHFFFAOYSA-N
MW567.56 g/mol
LogP6.70
Rot. Bonds10

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

3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide (PubChem CID 44532244) has the molecular formula C31H36Cl2N4O2 and a molecular weight of 567.56 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
PubChem CID44532244
Molecular FormulaC31H36Cl2N4O2
Molecular Weight567.56 g/mol
Exact Mass566.22
IUPAC Name3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
SMILESCC(C)c1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C31H36Cl2N4O2/c1-22(2)23-7-11-29(12-8-23)37-17-15-36(16-18-37)14-4-3-13-34-30(38)24-5-9-28(10-6-24)35-31(39)25-19-26(32)21-27(33)20-25/h5-12,19-22H,3-4,13-18H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyYHLZINJOZADZRZ-UHFFFAOYSA-N
XLogP6.70
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291
4-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960697
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
CID 110369681
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
3,4-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzamide
CID 42273536
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607
N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155561861
3,5-dichloro-N-[4-(2-hydroxyethylcarbamoyl)phenyl]benzamide
CID 78862424
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
CID 44532093
4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043983
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butyl]benzamide
CID 44532569

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide (CID 44532244) is 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide is CC(C)c1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)cc1.
What is the InChIKey of 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The InChIKey is YHLZINJOZADZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O2/c1-22(2)23-7-11-29(12-8-23)37-17-15-36(16-18-37)14-4-3-13-34-30(38)24-5-9-28(10-6-24)35-31(39)25-19-26(32)21-27(33)20-25/h5-12,19-22H,3-4,13-18H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide has a molecular weight of 567.56 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 44532244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).