2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide

C25H25ClN4O — CID 169368068

IUPAC2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25ClN4O/c26-18-24(27)28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)25(31)23-9-5-4-8-22(23)19-6-2-1-3-7-19/h1-13H,14-18H2,(H2,27,28)
InChIKeyDNYBMLUNCCOGNQ-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide

2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide (PubChem CID 169368068) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
PubChem CID169368068
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25ClN4O/c26-18-24(27)28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)25(31)23-9-5-4-8-22(23)19-6-2-1-3-7-19/h1-13H,14-18H2,(H2,27,28)
InChIKeyDNYBMLUNCCOGNQ-UHFFFAOYSA-N
XLogP4.54
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-chloroethanimidamide
CID 169366916
[4-(4-aminophenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 17234149
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
[4-[4-(furan-2-yl)phenyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 168527219
(2-phenylphenyl)-thiomorpholin-4-ylmethanone
CID 47227510
2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
CID 169367697
(3-amino-2-hydroxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 58736410
N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 22646350
2-[2-(4-phenylpiperazine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517823
[4-(1-hydroxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 111429801
tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
CID 169367425
2-chloro-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanimidamide
CID 169365684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide (CID 169368068) is 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The InChIKey is DNYBMLUNCCOGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O/c26-18-24(27)28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)25(31)23-9-5-4-8-22(23)19-6-2-1-3-7-19/h1-13H,14-18H2,(H2,27,28).
What are the key properties of 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide has a molecular weight of 432.96 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-[4-(2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169368068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).