N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide

C28H30ClN5O2 — CID 166166643

IUPACN-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide
SMILESCN(C)CCN(C=O)c1ccc(-c2cccc(-c3cc(C#N)cc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C28H30ClN5O2/c1-32(2)12-13-34(19-35)27-7-6-21(17-26(27)29)24-4-3-5-25(28(24)36)22-14-20(18-30)15-23(16-22)33-10-8-31-9-11-33/h3-7,14-17,19,31,36H,8-13H2,1-2H3
InChIKeyXXXDTUVEDLVBRQ-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.19
Rot. Bonds8

About N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide

N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide (PubChem CID 166166643) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide
PubChem CID166166643
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC NameN-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide
SMILESCN(C)CCN(C=O)c1ccc(-c2cccc(-c3cc(C#N)cc(N4CCNCC4)c3)c2O)cc1Cl
InChIInChI=1S/C28H30ClN5O2/c1-32(2)12-13-34(19-35)27-7-6-21(17-26(27)29)24-4-3-5-25(28(24)36)22-14-20(18-30)15-23(16-22)33-10-8-31-9-11-33/h3-7,14-17,19,31,36H,8-13H2,1-2H3
InChIKeyXXXDTUVEDLVBRQ-UHFFFAOYSA-N
XLogP4.19
TPSA82.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide?
The IUPAC name of N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide (CID 166166643) is N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide?
The canonical SMILES for N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide is CN(C)CCN(C=O)c1ccc(-c2cccc(-c3cc(C#N)cc(N4CCNCC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide?
The InChIKey is XXXDTUVEDLVBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-32(2)12-13-34(19-35)27-7-6-21(17-26(27)29)24-4-3-5-25(28(24)36)22-14-20(18-30)15-23(16-22)33-10-8-31-9-11-33/h3-7,14-17,19,31,36H,8-13H2,1-2H3.
What are the key properties of N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide?
N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide has a molecular weight of 504.03 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[3-(3-cyano-5-piperazin-1-ylphenyl)-2-hydroxyphenyl]phenyl]-N-[2-(dimethylamino)ethyl]formamide is sourced from PubChem (CID 166166643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).