N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate

C24H28Cl2N3O3- — CID 142274561

IUPACN-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate
SMILESC/C([O-])=N\C(C(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C24H29Cl2N3O3/c1-17(30)28-23(18-6-3-2-4-7-18)24(31)27-12-5-13-29-14-10-19(11-15-29)32-20-8-9-21(25)22(26)16-20/h2-4,6-9,16,19,23H,5,10-15H2,1H3,(H,27,31)(H,28,30)/p-1
InChIKeyXYAMTYIUVKDOAS-UHFFFAOYSA-M
MW477.41 g/mol
LogP3.86
Rot. Bonds9

About N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate

N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate (PubChem CID 142274561) has the molecular formula C24H28Cl2N3O3- and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate.

Molecular Properties

Compound NameN-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate
PubChem CID142274561
Molecular FormulaC24H28Cl2N3O3-
Molecular Weight477.41 g/mol
Exact Mass476.15
IUPAC NameN-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate
SMILESC/C([O-])=N\C(C(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C24H29Cl2N3O3/c1-17(30)28-23(18-6-3-2-4-7-18)24(31)27-12-5-13-29-14-10-19(11-15-29)32-20-8-9-21(25)22(26)16-20/h2-4,6-9,16,19,23H,5,10-15H2,1H3,(H,27,31)(H,28,30)/p-1
InChIKeyXYAMTYIUVKDOAS-UHFFFAOYSA-M
XLogP3.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
(E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide
CID 70849235
2-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxoethanimidoyl]benzamide
CID 142274584
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 22322216
2-(3-chlorophenyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]acetamide
CID 22322419
N-[2-[4-(3-chloro-4-methylphenoxy)piperidin-1-yl]ethyl]-2-methylbenzamide
CID 142018826
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-hydroxybenzamide;hydrochloride
CID 22322198
2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethanesulfonyl chloride
CID 87826645
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide
CID 10138131
4-(aminomethyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10112968
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide
CID 142274574
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-ethylsulfanylbenzimidazol-1-yl)acetamide
CID 10118194

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate?
The IUPAC name of N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate (CID 142274561) is N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate.
What is the SMILES notation for N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate?
The canonical SMILES for N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate is C/C([O-])=N\C(C(=O)NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate?
The InChIKey is XYAMTYIUVKDOAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29Cl2N3O3/c1-17(30)28-23(18-6-3-2-4-7-18)24(31)27-12-5-13-29-14-10-19(11-15-29)32-20-8-9-21(25)22(26)16-20/h2-4,6-9,16,19,23H,5,10-15H2,1H3,(H,27,31)(H,28,30)/p-1.
What are the key properties of N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate?
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate has a molecular weight of 477.41 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate is sourced from PubChem (CID 142274561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).