3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide

C26H34N2O2 — CID 91018713

IUPAC3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
SMILESCC(=Cc1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)N[C@@H](C)CO
InChIInChI=1S/C26H34N2O2/c1-17-15-25(21-9-11-24(12-10-21)28-23-7-5-6-8-23)18(2)13-22(17)14-19(3)26(30)27-20(4)16-29/h9-15,20,23,28-29H,5-8,16H2,1-4H3,(H,27,30)/t20-/m0/s1
InChIKeyOZQUTVXLFAMNDT-FQEVSTJZSA-N
MW406.57 g/mol
LogP5.23
Rot. Bonds7

About 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide

3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide (PubChem CID 91018713) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
PubChem CID91018713
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
SMILESCC(=Cc1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)N[C@@H](C)CO
InChIInChI=1S/C26H34N2O2/c1-17-15-25(21-9-11-24(12-10-21)28-23-7-5-6-8-23)18(2)13-22(17)14-19(3)26(30)27-20(4)16-29/h9-15,20,23,28-29H,5-8,16H2,1-4H3,(H,27,30)/t20-/m0/s1
InChIKeyOZQUTVXLFAMNDT-FQEVSTJZSA-N
XLogP5.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.23
H-Bond Donors ≤ 53
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-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide
CID 59031358
N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 73036200
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031338
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(E)-3-[4-(4-aminophenyl)-2,5-dimethylphenyl]-N-tert-butyl-2-methylprop-2-enamide
CID 59031475
(E)-N-cyclopropyl-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031388
(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031282
(E)-N-cyclopentyl-2-methyl-3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-enamide
CID 59031500
3-[[(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031669

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide (CID 91018713) is 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide is CC(=Cc1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)N[C@@H](C)CO.
What is the InChIKey of 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide?
The InChIKey is OZQUTVXLFAMNDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-17-15-25(21-9-11-24(12-10-21)28-23-7-5-6-8-23)18(2)13-22(17)14-19(3)26(30)27-20(4)16-29/h9-15,20,23,28-29H,5-8,16H2,1-4H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide?
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide has a molecular weight of 406.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 91018713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).