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

C26H35N3O3 — CID 72686621

IUPAC3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccccc2NC2CCN(C)CC2)cc1OC
InChIInChI=1S/C26H35N3O3/c1-4-5-18-32-24-12-10-20(19-25(24)31-3)11-13-26(30)28-23-9-7-6-8-22(23)27-21-14-16-29(2)17-15-21/h6-13,19,21,27H,4-5,14-18H2,1-3H3,(H,28,30)
InChIKeyVPDUZKGQLHXJPH-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.03
Rot. Bonds10

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

3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 72686621) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID72686621
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccccc2NC2CCN(C)CC2)cc1OC
InChIInChI=1S/C26H35N3O3/c1-4-5-18-32-24-12-10-20(19-25(24)31-3)11-13-26(30)28-23-9-7-6-8-22(23)27-21-14-16-29(2)17-15-21/h6-13,19,21,27H,4-5,14-18H2,1-3H3,(H,28,30)
InChIKeyVPDUZKGQLHXJPH-UHFFFAOYSA-N
XLogP5.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
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

3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686620
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-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
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
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide (CID 72686621) is 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide is CCCCOc1ccc(C=CC(=O)Nc2ccccc2NC2CCN(C)CC2)cc1OC.
What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is VPDUZKGQLHXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-4-5-18-32-24-12-10-20(19-25(24)31-3)11-13-26(30)28-23-9-7-6-8-22(23)27-21-14-16-29(2)17-15-21/h6-13,19,21,27H,4-5,14-18H2,1-3H3,(H,28,30).
What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide?
3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 437.58 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 72686621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).