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

C26H27Cl2N5O2 — CID 58258533

IUPACN-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCCc1ccncc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C26H27Cl2N5O2/c27-22-4-2-5-23(28)25(22)31-26(35)33-17-15-32(16-18-33)21-9-7-20(8-10-21)30-24(34)6-1-3-19-11-13-29-14-12-19/h2,4-5,7-14H,1,3,6,15-18H2,(H,30,34)(H,31,35)
InChIKeyRXHLPSODVYHPNK-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.70
Rot. Bonds7

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

N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258533) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258533
Molecular FormulaC26H27Cl2N5O2
Molecular Weight512.44 g/mol
Exact Mass511.15
IUPAC NameN-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCCc1ccncc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C26H27Cl2N5O2/c27-22-4-2-5-23(28)25(22)31-26(35)33-17-15-32(16-18-33)21-9-7-20(8-10-21)30-24(34)6-1-3-19-11-13-29-14-12-19/h2,4-5,7-14H,1,3,6,15-18H2,(H,30,34)(H,31,35)
InChIKeyRXHLPSODVYHPNK-UHFFFAOYSA-N
XLogP5.70
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.70
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-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258653
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 70863115
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
N-(2,6-dichlorophenyl)-4-[4-[3-(2,4-dimethylanilino)propanoylamino]phenyl]piperazine-1-carboxamide
CID 58258613

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258533) is N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide is O=C(CCCc1ccncc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is RXHLPSODVYHPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c27-22-4-2-5-23(28)25(22)31-26(35)33-17-15-32(16-18-33)21-9-7-20(8-10-21)30-24(34)6-1-3-19-11-13-29-14-12-19/h2,4-5,7-14H,1,3,6,15-18H2,(H,30,34)(H,31,35).
What are the key properties of N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 5.70, 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-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).