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

C21H23N3O2 — CID 47068938

IUPAC1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C21H23N3O2/c22-21(26)19-10-5-13-24(19)15-17-8-4-9-18(14-17)23-20(25)12-11-16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19H,5,10,13,15H2,(H2,22,26)(H,23,25)/b12-11+
InChIKeyMJINSDZEFZVJRY-VAWYXSNFSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds6

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

1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 47068938) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID47068938
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C21H23N3O2/c22-21(26)19-10-5-13-24(19)15-17-8-4-9-18(14-17)23-20(25)12-11-16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19H,5,10,13,15H2,(H2,22,26)(H,23,25)/b12-11+
InChIKeyMJINSDZEFZVJRY-VAWYXSNFSA-N
XLogP2.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984608
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[2-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 56548081
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
(2S)-1-[[3-[[(2R)-2-phenoxypropanoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 124828194
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
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-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
(4R)-3-benzoyl-N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1,3-thiazolidine-4-carboxamide
CID 55984093
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 47068938) is 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MJINSDZEFZVJRY-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-21(26)19-10-5-13-24(19)15-17-8-4-9-18(14-17)23-20(25)12-11-16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19H,5,10,13,15H2,(H2,22,26)(H,23,25)/b12-11+.
What are the key properties of 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 47068938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).