(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide

C17H19ClN2O2 — CID 86266725

IUPAC(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
SMILESCn1cccc1C(O)CCNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-20-12-4-7-15(20)16(21)10-11-19-17(22)9-8-13-5-2-3-6-14(13)18/h2-9,12,16,21H,10-11H2,1H3,(H,19,22)/b9-8+
InChIKeyMLZLLEYEDOKDOA-CMDGGOBGSA-N
MW318.80 g/mol
LogP2.93
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide (PubChem CID 86266725) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
PubChem CID86266725
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
SMILESCn1cccc1C(O)CCNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-20-12-4-7-15(20)16(21)10-11-19-17(22)9-8-13-5-2-3-6-14(13)18/h2-9,12,16,21H,10-11H2,1H3,(H,19,22)/b9-8+
InChIKeyMLZLLEYEDOKDOA-CMDGGOBGSA-N
XLogP2.93
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.93
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

3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(E)-3-(2-chlorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]prop-2-enamide
CID 71804425
(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99997643
(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
CID 86264104
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide (CID 86266725) is (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide is Cn1cccc1C(O)CCNC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide?
The InChIKey is MLZLLEYEDOKDOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-20-12-4-7-15(20)16(21)10-11-19-17(22)9-8-13-5-2-3-6-14(13)18/h2-9,12,16,21H,10-11H2,1H3,(H,19,22)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide has a molecular weight of 318.80 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 86266725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).