N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide

C23H27Cl2N5O3 — CID 58258395

IUPACN-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C23H27Cl2N5O3/c1-28(2)21(32)11-10-20(31)26-16-6-8-17(9-7-16)29-12-14-30(15-13-29)23(33)27-22-18(24)4-3-5-19(22)25/h3-9H,10-15H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyUCONFYDTKZYDIS-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.15
Rot. Bonds6

About N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide

N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide (PubChem CID 58258395) has the molecular formula C23H27Cl2N5O3 and a molecular weight of 492.41 g/mol. Its IUPAC name is N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
PubChem CID58258395
Molecular FormulaC23H27Cl2N5O3
Molecular Weight492.41 g/mol
Exact Mass491.15
IUPAC NameN-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C23H27Cl2N5O3/c1-28(2)21(32)11-10-20(31)26-16-6-8-17(9-7-16)29-12-14-30(15-13-29)23(33)27-22-18(24)4-3-5-19(22)25/h3-9H,10-15H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyUCONFYDTKZYDIS-UHFFFAOYSA-N
XLogP4.15
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.15
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-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439
4-(2-chlorophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 3669045
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide (CID 58258395) is N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide is CN(C)C(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide?
The InChIKey is UCONFYDTKZYDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O3/c1-28(2)21(32)11-10-20(31)26-16-6-8-17(9-7-16)29-12-14-30(15-13-29)23(33)27-22-18(24)4-3-5-19(22)25/h3-9H,10-15H2,1-2H3,(H,26,31)(H,27,33).
What are the key properties of N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide?
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide has a molecular weight of 492.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 58258395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).