N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide

C28H31Cl2N5O2 — CID 58258613

IUPACN-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
SMILESCc1ccc(NCCC(=O)Nc2ccc(N3CCN(C(=O)Nc4c(Cl)cccc4Cl)CC3)cc2)c(C)c1
InChIInChI=1S/C28H31Cl2N5O2/c1-19-6-11-25(20(2)18-19)31-13-12-26(36)32-21-7-9-22(10-8-21)34-14-16-35(17-15-34)28(37)33-27-23(29)4-3-5-24(27)30/h3-11,18,31H,12-17H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyKXKWAMXMQYHGDX-UHFFFAOYSA-N
MW540.50 g/mol
LogP6.41
Rot. Bonds7

About N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide

N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 58258613) has the molecular formula C28H31Cl2N5O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
PubChem CID58258613
Molecular FormulaC28H31Cl2N5O2
Molecular Weight540.50 g/mol
Exact Mass539.19
IUPAC NameN-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
SMILESCc1ccc(NCCC(=O)Nc2ccc(N3CCN(C(=O)Nc4c(Cl)cccc4Cl)CC3)cc2)c(C)c1
InChIInChI=1S/C28H31Cl2N5O2/c1-19-6-11-25(20(2)18-19)31-13-12-26(36)32-21-7-9-22(10-8-21)34-14-16-35(17-15-34)28(37)33-27-23(29)4-3-5-24(27)30/h3-11,18,31H,12-17H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyKXKWAMXMQYHGDX-UHFFFAOYSA-N
XLogP6.41
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide (CID 58258613) is N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide is Cc1ccc(NCCC(=O)Nc2ccc(N3CCN(C(=O)Nc4c(Cl)cccc4Cl)CC3)cc2)c(C)c1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is KXKWAMXMQYHGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2/c1-19-6-11-25(20(2)18-19)31-13-12-26(36)32-21-7-9-22(10-8-21)34-14-16-35(17-15-34)28(37)33-27-23(29)4-3-5-24(27)30/h3-11,18,31H,12-17H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide?
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).