(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide

C23H26Cl2N2O — CID 99996241

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C23H26Cl2N2O/c1-16-11-13-27(14-12-16)21-8-4-18(5-9-21)17(2)26-23(28)10-6-19-3-7-20(24)15-22(19)25/h3-10,15-17H,11-14H2,1-2H3,(H,26,28)/b10-6+/t17-/m1/s1
InChIKeySMYBAJNMVHSSNN-DKISHCGFSA-N
MW417.38 g/mol
LogP6.12
Rot. Bonds5

About (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 99996241) has the molecular formula C23H26Cl2N2O and a molecular weight of 417.38 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID99996241
Molecular FormulaC23H26Cl2N2O
Molecular Weight417.38 g/mol
Exact Mass416.14
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C23H26Cl2N2O/c1-16-11-13-27(14-12-16)21-8-4-18(5-9-21)17(2)26-23(28)10-6-19-3-7-20(24)15-22(19)25/h3-10,15-17H,11-14H2,1-2H3,(H,26,28)/b10-6+/t17-/m1/s1
InChIKeySMYBAJNMVHSSNN-DKISHCGFSA-N
XLogP6.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99996071
(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99998222
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685
(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 94843398
2-(4-chloro-2-fluorophenyl)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 133187413
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
2-(4-chlorophenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132658442
2-(4-chlorophenoxy)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 99993525
2,4,5-trimethyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 100711058
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 4008558

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide (CID 99996241) is (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is CC1CCN(c2ccc([C@@H](C)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is SMYBAJNMVHSSNN-DKISHCGFSA-N. The full InChI is InChI=1S/C23H26Cl2N2O/c1-16-11-13-27(14-12-16)21-8-4-18(5-9-21)17(2)26-23(28)10-6-19-3-7-20(24)15-22(19)25/h3-10,15-17H,11-14H2,1-2H3,(H,26,28)/b10-6+/t17-/m1/s1.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 417.38 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 99996241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).