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

C25H25Cl2N5O2 — CID 58258332

IUPACN-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCc1cccnc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C25H25Cl2N5O2/c26-21-4-1-5-22(27)24(21)30-25(34)32-15-13-31(14-16-32)20-9-7-19(8-10-20)29-23(33)11-6-18-3-2-12-28-17-18/h1-5,7-10,12,17H,6,11,13-16H2,(H,29,33)(H,30,34)
InChIKeyCADFHHQIKOJADX-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.31
Rot. Bonds6

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

N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258332) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258332
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC NameN-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCc1cccnc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C25H25Cl2N5O2/c26-21-4-1-5-22(27)24(21)30-25(34)32-15-13-31(14-16-32)20-9-7-19(8-10-20)29-23(33)11-6-18-3-2-12-28-17-18/h1-5,7-10,12,17H,6,11,13-16H2,(H,29,33)(H,30,34)
InChIKeyCADFHHQIKOJADX-UHFFFAOYSA-N
XLogP5.31
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-(4-morpholin-4-ylphenyl)-3-pyridin-3-ylpropanamide
CID 35147983
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyridin-3-ylpropanamide
CID 30697500
N-(4-iodophenyl)-3-pyridin-3-ylpropanamide
CID 9206675
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide (CID 58258332) is N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide is O=C(CCc1cccnc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is CADFHHQIKOJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c26-21-4-1-5-22(27)24(21)30-25(34)32-15-13-31(14-16-32)20-9-7-19(8-10-20)29-23(33)11-6-18-3-2-12-28-17-18/h1-5,7-10,12,17H,6,11,13-16H2,(H,29,33)(H,30,34).
What are the key properties of N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide?
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).