3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

C22H26N2O — CID 806937

IUPAC3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O/c1-17(2)19-8-5-18(6-9-19)7-14-22(25)23-20-10-12-21(13-11-20)24-15-3-4-16-24/h5-14,17H,3-4,15-16H2,1-2H3,(H,23,25)
InChIKeyWVYCUQJBGGHNLH-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.06
Rot. Bonds5

About 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 806937) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID806937
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O/c1-17(2)19-8-5-18(6-9-19)7-14-22(25)23-20-10-12-21(13-11-20)24-15-3-4-16-24/h5-14,17H,3-4,15-16H2,1-2H3,(H,23,25)
InChIKeyWVYCUQJBGGHNLH-UHFFFAOYSA-N
XLogP5.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4544860
(E)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 51985354
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
(E)-3-(4-ethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 38691544
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
4-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960697
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-3-(4-propan-2-ylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 26728883

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 806937) is 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=CC(=O)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is WVYCUQJBGGHNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17(2)19-8-5-18(6-9-19)7-14-22(25)23-20-10-12-21(13-11-20)24-15-3-4-16-24/h5-14,17H,3-4,15-16H2,1-2H3,(H,23,25).
What are the key properties of 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 334.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 806937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).