2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide

C23H25Cl2N5O3 — CID 87561369

IUPAC2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESC#CCN1C(=O)CN(C(Cl)Cc2ccc(Cl)cc2)C(=O)C1CC(=O)NCCCn1ccnc1
InChIInChI=1S/C23H25Cl2N5O3/c1-2-10-29-19(14-21(31)27-8-3-11-28-12-9-26-16-28)23(33)30(15-22(29)32)20(25)13-17-4-6-18(24)7-5-17/h1,4-7,9,12,16,19-20H,3,8,10-11,13-15H2,(H,27,31)
InChIKeyXDRRRUBQRVNPID-UHFFFAOYSA-N
MW490.39 g/mol
LogP1.91
Rot. Bonds10

About 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide

2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 87561369) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID87561369
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESC#CCN1C(=O)CN(C(Cl)Cc2ccc(Cl)cc2)C(=O)C1CC(=O)NCCCn1ccnc1
InChIInChI=1S/C23H25Cl2N5O3/c1-2-10-29-19(14-21(31)27-8-3-11-28-12-9-26-16-28)23(33)30(15-22(29)32)20(25)13-17-4-6-18(24)7-5-17/h1,4-7,9,12,16,19-20H,3,8,10-11,13-15H2,(H,27,31)
InChIKeyXDRRRUBQRVNPID-UHFFFAOYSA-N
XLogP1.91
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylsulfonyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 17225113
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 30944471
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)propan-2-amine
CID 57069299
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
(3R)-1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropylamino)pyrrolidine-2,5-dione
CID 98678423
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 110893650
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 87561369) is 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide is C#CCN1C(=O)CN(C(Cl)Cc2ccc(Cl)cc2)C(=O)C1CC(=O)NCCCn1ccnc1.
What is the InChIKey of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is XDRRRUBQRVNPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-2-10-29-19(14-21(31)27-8-3-11-28-12-9-26-16-28)23(33)30(15-22(29)32)20(25)13-17-4-6-18(24)7-5-17/h1,4-7,9,12,16,19-20H,3,8,10-11,13-15H2,(H,27,31).
What are the key properties of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 490.39 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 87561369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).