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

C26H32ClN3O3 — CID 44535193

IUPAC(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(NC2CC2)CC1
InChIInChI=1S/C26H32ClN3O3/c1-32-24-10-9-22(29-26(31)11-6-19-4-2-3-5-23(19)27)18-25(24)33-17-16-30-14-12-21(13-15-30)28-20-7-8-20/h2-6,9-11,18,20-21,28H,7-8,12-17H2,1H3,(H,29,31)/b11-6+
InChIKeySVLKVJXUPGSVSN-IZZDOVSWSA-N
MW470.01 g/mol
LogP4.60
Rot. Bonds10

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

(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 44535193) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide
PubChem CID44535193
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(NC2CC2)CC1
InChIInChI=1S/C26H32ClN3O3/c1-32-24-10-9-22(29-26(31)11-6-19-4-2-3-5-23(19)27)18-25(24)33-17-16-30-14-12-21(13-15-30)28-20-7-8-20/h2-6,9-11,18,20-21,28H,7-8,12-17H2,1H3,(H,29,31)/b11-6+
InChIKeySVLKVJXUPGSVSN-IZZDOVSWSA-N
XLogP4.60
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.60
H-Bond Donors ≤ 52
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-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 44535193) is (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(NC2CC2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SVLKVJXUPGSVSN-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-32-24-10-9-22(29-26(31)11-6-19-4-2-3-5-23(19)27)18-25(24)33-17-16-30-14-12-21(13-15-30)28-20-7-8-20/h2-6,9-11,18,20-21,28H,7-8,12-17H2,1H3,(H,29,31)/b11-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 470.01 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 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-(cyclopropylamino)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 44535193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).