1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C23H27N3O3 — CID 55984608

IUPAC1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1cccc(CN2CCCC2C(N)=O)c1
InChIInChI=1S/C23H27N3O3/c1-2-29-21-11-4-3-8-18(21)12-13-22(27)25-19-9-5-7-17(15-19)16-26-14-6-10-20(26)23(24)28/h3-5,7-9,11-13,15,20H,2,6,10,14,16H2,1H3,(H2,24,28)(H,25,27)/b13-12+
InChIKeyDVPMWMZFTMFGNG-OUKQBFOZSA-N
MW393.49 g/mol
LogP3.19
Rot. Bonds8

About 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 55984608) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID55984608
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1cccc(CN2CCCC2C(N)=O)c1
InChIInChI=1S/C23H27N3O3/c1-2-29-21-11-4-3-8-18(21)12-13-22(27)25-19-9-5-7-17(15-19)16-26-14-6-10-20(26)23(24)28/h3-5,7-9,11-13,15,20H,2,6,10,14,16H2,1H3,(H2,24,28)(H,25,27)/b13-12+
InChIKeyDVPMWMZFTMFGNG-OUKQBFOZSA-N
XLogP3.19
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560416
1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 75911702
1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068938
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
1-[[3-[(2-methoxyphenyl)methylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 75385102
1-[[3-[(2,3,4-trimethoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985295
(2S)-1-[[3-[[(2R)-2-phenoxypropanoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 124828194
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 55984608) is 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is CCOc1ccccc1/C=C/C(=O)Nc1cccc(CN2CCCC2C(N)=O)c1.
What is the InChIKey of 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DVPMWMZFTMFGNG-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-29-21-11-4-3-8-18(21)12-13-22(27)25-19-9-5-7-17(15-19)16-26-14-6-10-20(26)23(24)28/h3-5,7-9,11-13,15,20H,2,6,10,14,16H2,1H3,(H2,24,28)(H,25,27)/b13-12+.
What are the key properties of 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55984608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).