2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide

C20H22Cl2N4O — CID 169368127

IUPAC2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3/N=C(/N)CCl)CC2)cc1
InChIInChI=1S/C20H22Cl2N4O/c1-14-5-7-15(8-6-14)20(27)26-11-9-25(10-12-26)19-16(22)3-2-4-17(19)24-18(23)13-21/h2-8H,9-13H2,1H3,(H2,23,24)
InChIKeyDEGQZYNGMKJMFV-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide

2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide (PubChem CID 169368127) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
PubChem CID169368127
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC Name2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3/N=C(/N)CCl)CC2)cc1
InChIInChI=1S/C20H22Cl2N4O/c1-14-5-7-15(8-6-14)20(27)26-11-9-25(10-12-26)19-16(22)3-2-4-17(19)24-18(23)13-21/h2-8H,9-13H2,1H3,(H2,23,24)
InChIKeyDEGQZYNGMKJMFV-UHFFFAOYSA-N
XLogP3.84
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 169336868
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17066222
N'-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-chloroethanimidamide
CID 169366916
[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 50882847
[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 50880133
3-amino-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 2756480
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 113080335
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide (CID 169368127) is 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3/N=C(/N)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The InChIKey is DEGQZYNGMKJMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c1-14-5-7-15(8-6-14)20(27)26-11-9-25(10-12-26)19-16(22)3-2-4-17(19)24-18(23)13-21/h2-8H,9-13H2,1H3,(H2,23,24).
What are the key properties of 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide has a molecular weight of 405.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169368127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).