3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide

C25H31N3O4 — CID 24614091

IUPAC3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)ccc1OCC(C)C
InChIInChI=1S/C25H31N3O4/c1-17(2)16-32-22-10-6-18(14-23(22)31-3)7-11-24(29)27-20-15-19(25(26)30)8-9-21(20)28-12-4-5-13-28/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3,(H2,26,30)(H,27,29)/b11-7+
InChIKeyUCVMBRWREZNSPI-YRNVUSSQSA-N
MW437.54 g/mol
LogP4.08
Rot. Bonds9

About 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 24614091) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID24614091
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)ccc1OCC(C)C
InChIInChI=1S/C25H31N3O4/c1-17(2)16-32-22-10-6-18(14-23(22)31-3)7-11-24(29)27-20-15-19(25(26)30)8-9-21(20)28-12-4-5-13-28/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3,(H2,26,30)(H,27,29)/b11-7+
InChIKeyUCVMBRWREZNSPI-YRNVUSSQSA-N
XLogP4.08
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.08
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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Related Compounds

3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55554073
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
CID 24632180
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(E)-N-(2,4-dimethoxyphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 18272734
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 18277917
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24673568
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide
CID 86948716
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
CID 55432822
N-[3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55573525

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 24614091) is 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide is COc1cc(/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)ccc1OCC(C)C.
What is the InChIKey of 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UCVMBRWREZNSPI-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17(2)16-32-22-10-6-18(14-23(22)31-3)7-11-24(29)27-20-15-19(25(26)30)8-9-21(20)28-12-4-5-13-28/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3,(H2,26,30)(H,27,29)/b11-7+.
What are the key properties of 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 437.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24614091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).