(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C26H35N3O3 — CID 46534246

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2N2CCN(CC)CC2)cc1OC
InChIInChI=1S/C26H35N3O3/c1-4-6-19-32-24-13-11-21(20-25(24)31-3)12-14-26(30)27-22-9-7-8-10-23(22)29-17-15-28(5-2)16-18-29/h7-14,20H,4-6,15-19H2,1-3H3,(H,27,30)/b14-12+
InChIKeyVRIDJLJEOPPUKL-WYMLVPIESA-N
MW437.58 g/mol
LogP4.67
Rot. Bonds10

About (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 46534246) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID46534246
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2N2CCN(CC)CC2)cc1OC
InChIInChI=1S/C26H35N3O3/c1-4-6-19-32-24-13-11-21(20-25(24)31-3)12-14-26(30)27-22-9-7-8-10-23(22)29-17-15-28(5-2)16-18-29/h7-14,20H,4-6,15-19H2,1-3H3,(H,27,30)/b14-12+
InChIKeyVRIDJLJEOPPUKL-WYMLVPIESA-N
XLogP4.67
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 39737964
3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686621
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 75947138
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359282
3-(3,4-diethoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 78780835
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 52707582

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 46534246) is (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2ccccc2N2CCN(CC)CC2)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is VRIDJLJEOPPUKL-WYMLVPIESA-N. The full InChI is InChI=1S/C26H35N3O3/c1-4-6-19-32-24-13-11-21(20-25(24)31-3)12-14-26(30)27-22-9-7-8-10-23(22)29-17-15-28(5-2)16-18-29/h7-14,20H,4-6,15-19H2,1-3H3,(H,27,30)/b14-12+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 437.58 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 46534246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).