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

C21H25Cl2N5O2 — CID 70863115

IUPAC4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESCC(N)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H25Cl2N5O2/c1-14(24)13-19(29)25-15-5-7-16(8-6-15)27-9-11-28(12-10-27)21(30)26-20-17(22)3-2-4-18(20)23/h2-8,14H,9-13,24H2,1H3,(H,25,29)(H,26,30)
InChIKeyJECDQTMCYQMXIS-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.02
Rot. Bonds5

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

4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 70863115) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
PubChem CID70863115
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
SMILESCC(N)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H25Cl2N5O2/c1-14(24)13-19(29)25-15-5-7-16(8-6-15)27-9-11-28(12-10-27)21(30)26-20-17(22)3-2-4-18(20)23/h2-8,14H,9-13,24H2,1H3,(H,25,29)(H,26,30)
InChIKeyJECDQTMCYQMXIS-UHFFFAOYSA-N
XLogP4.02
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.02
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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Related Compounds

ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
4-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 58258690
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-(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
3-(2-chlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]propanamide
CID 17162574

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide (CID 70863115) is 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is CC(N)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is JECDQTMCYQMXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c1-14(24)13-19(29)25-15-5-7-16(8-6-15)27-9-11-28(12-10-27)21(30)26-20-17(22)3-2-4-18(20)23/h2-8,14H,9-13,24H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide?
4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminobutanoylamino)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 70863115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).