(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide

C22H29N3O — CID 8938116

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)N[C@H](CN(C)C)c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C22H29N3O/c1-16-14-19(17(2)25(16)20-11-12-20)10-13-22(26)23-21(15-24(3)4)18-8-6-5-7-9-18/h5-10,13-14,20-21H,11-12,15H2,1-4H3,(H,23,26)/b13-10+/t21-/m1/s1
InChIKeyJVPNVGPXPKVLFC-QYFOZDBKSA-N
MW351.49 g/mol
LogP3.87
Rot. Bonds7

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide (PubChem CID 8938116) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
PubChem CID8938116
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)N[C@H](CN(C)C)c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C22H29N3O/c1-16-14-19(17(2)25(16)20-11-12-20)10-13-22(26)23-21(15-24(3)4)18-8-6-5-7-9-18/h5-10,13-14,20-21H,11-12,15H2,1-4H3,(H,23,26)/b13-10+/t21-/m1/s1
InChIKeyJVPNVGPXPKVLFC-QYFOZDBKSA-N
XLogP3.87
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699528
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
CID 17412112
3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 9474633
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9147398
N-[2-(dimethylamino)-1-phenylethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 78845973
3-(2-bromophenyl)-N-(2-hydroxy-1-phenylethyl)prop-2-enamide
CID 76988022

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide (CID 8938116) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide is Cc1cc(/C=C/C(=O)N[C@H](CN(C)C)c2ccccc2)c(C)n1C1CC1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The InChIKey is JVPNVGPXPKVLFC-QYFOZDBKSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16-14-19(17(2)25(16)20-11-12-20)10-13-22(26)23-21(15-24(3)4)18-8-6-5-7-9-18/h5-10,13-14,20-21H,11-12,15H2,1-4H3,(H,23,26)/b13-10+/t21-/m1/s1.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide has a molecular weight of 351.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 8938116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).