1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene

C26H37NO — CID 154665958

IUPAC1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene
SMILESC=CC.CC(CC(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1)N(C)C
InChIInChI=1S/C23H31NO.C3H6/c1-17(24(5)6)16-21(18-10-8-7-9-11-18)22(25)19-12-14-20(15-13-19)23(2,3)4;1-3-2/h7-15,17,21H,16H2,1-6H3;3H,1H2,2H3
InChIKeyMPQYWNPRDDSITG-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.48
Rot. Bonds6

About 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene

1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene (PubChem CID 154665958) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene
PubChem CID154665958
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene
SMILESC=CC.CC(CC(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1)N(C)C
InChIInChI=1S/C23H31NO.C3H6/c1-17(24(5)6)16-21(18-10-8-7-9-11-18)22(25)19-12-14-20(15-13-19)23(2,3)4;1-3-2/h7-15,17,21H,16H2,1-6H3;3H,1H2,2H3
InChIKeyMPQYWNPRDDSITG-UHFFFAOYSA-N
XLogP6.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
(E,6S,8S)-8-(dimethylamino)-6-phenylnon-2-en-5-one
CID 154665907
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
4-tert-butyl-N-(2-phenylpropylideneamino)benzamide
CID 4694795
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
4-tert-butyl-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 31322515
1-(4-tert-butylphenyl)-2-(2-methylphenyl)-2-phenylethanone
CID 3391371

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene?
The IUPAC name of 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene (CID 154665958) is 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene is C=CC.CC(CC(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1)N(C)C.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene?
The InChIKey is MPQYWNPRDDSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO.C3H6/c1-17(24(5)6)16-21(18-10-8-7-9-11-18)22(25)19-12-14-20(15-13-19)23(2,3)4;1-3-2/h7-15,17,21H,16H2,1-6H3;3H,1H2,2H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene?
1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene has a molecular weight of 379.59 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene is sourced from PubChem (CID 154665958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).