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

C26H26Cl2N4O3 — CID 58258409

IUPACN-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCOc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C26H26Cl2N4O3/c27-22-7-4-8-23(28)25(22)30-26(34)32-16-14-31(15-17-32)20-11-9-19(10-12-20)29-24(33)13-18-35-21-5-2-1-3-6-21/h1-12H,13-18H2,(H,29,33)(H,30,34)
InChIKeyVGPGHWLELCGHDB-UHFFFAOYSA-N
MW513.43 g/mol
LogP5.76
Rot. Bonds7

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

N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258409) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258409
Molecular FormulaC26H26Cl2N4O3
Molecular Weight513.43 g/mol
Exact Mass512.14
IUPAC NameN-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCOc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C26H26Cl2N4O3/c27-22-7-4-8-23(28)25(22)30-26(34)32-16-14-31(15-17-32)20-11-9-19(10-12-20)29-24(33)13-18-35-21-5-2-1-3-6-21/h1-12H,13-18H2,(H,29,33)(H,30,34)
InChIKeyVGPGHWLELCGHDB-UHFFFAOYSA-N
XLogP5.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.76
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-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
N-(4-morpholin-4-ylphenyl)-3-phenoxypropanamide
CID 26269482
N-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-3-phenoxypropanamide
CID 110601077
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
3-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 108802305
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-phenoxypropanamide
CID 112984226
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
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-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide (CID 58258409) is N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide is O=C(CCOc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is VGPGHWLELCGHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c27-22-7-4-8-23(28)25(22)30-26(34)32-16-14-31(15-17-32)20-11-9-19(10-12-20)29-24(33)13-18-35-21-5-2-1-3-6-21/h1-12H,13-18H2,(H,29,33)(H,30,34).
What are the key properties of N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide?
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 5.76, 7 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-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).