2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide

C25H27N3O4 — CID 146373898

IUPAC2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
SMILESC#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NC2CCNCC2)cc1OC
InChIInChI=1S/C25H27N3O4/c1-3-16-32-22-10-8-18(17-23(22)31-2)9-11-24(29)28-21-7-5-4-6-20(21)25(30)27-19-12-14-26-15-13-19/h1,4-11,17,19,26H,12-16H2,2H3,(H,27,30)(H,28,29)
InChIKeyZDTNEPWSMPRHAG-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.84
Rot. Bonds8

About 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide

2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide (PubChem CID 146373898) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
PubChem CID146373898
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
SMILESC#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NC2CCNCC2)cc1OC
InChIInChI=1S/C25H27N3O4/c1-3-16-32-22-10-8-18(17-23(22)31-2)9-11-24(29)28-21-7-5-4-6-20(21)25(30)27-19-12-14-26-15-13-19/h1,4-11,17,19,26H,12-16H2,2H3,(H,27,30)(H,28,29)
InChIKeyZDTNEPWSMPRHAG-UHFFFAOYSA-N
XLogP2.84
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
CID 146373903
N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylamino]benzamide
CID 4923184
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
CID 67648367
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide?
The IUPAC name of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide (CID 146373898) is 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide is C#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NC2CCNCC2)cc1OC.
What is the InChIKey of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide?
The InChIKey is ZDTNEPWSMPRHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-16-32-22-10-8-18(17-23(22)31-2)9-11-24(29)28-21-7-5-4-6-20(21)25(30)27-19-12-14-26-15-13-19/h1,4-11,17,19,26H,12-16H2,2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide?
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide has a molecular weight of 433.51 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 146373898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).