(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide

C25H32ClN3O3 — CID 44535192

IUPAC(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(N(C)C)CC1
InChIInChI=1S/C25H32ClN3O3/c1-28(2)21-12-14-29(15-13-21)16-17-32-24-18-20(9-10-23(24)31-3)27-25(30)11-8-19-6-4-5-7-22(19)26/h4-11,18,21H,12-17H2,1-3H3,(H,27,30)/b11-8+
InChIKeyOTWFRACFVFXVQF-DHZHZOJOSA-N
MW458.00 g/mol
LogP4.41
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 44535192) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide
PubChem CID44535192
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(N(C)C)CC1
InChIInChI=1S/C25H32ClN3O3/c1-28(2)21-12-14-29(15-13-21)16-17-32-24-18-20(9-10-23(24)31-3)27-25(30)11-8-19-6-4-5-7-22(19)26/h4-11,18,21H,12-17H2,1-3H3,(H,27,30)/b11-8+
InChIKeyOTWFRACFVFXVQF-DHZHZOJOSA-N
XLogP4.41
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 44535192) is (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(N(C)C)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is OTWFRACFVFXVQF-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-28(2)21-12-14-29(15-13-21)16-17-32-24-18-20(9-10-23(24)31-3)27-25(30)11-8-19-6-4-5-7-22(19)26/h4-11,18,21H,12-17H2,1-3H3,(H,27,30)/b11-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 458.00 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 44535192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).