2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one

C35H51FN2O3 — CID 129174742

IUPAC2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one
SMILESCCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(=O)N2CCOCC2)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C35H51FN2O3/c1-4-6-7-8-9-10-11-12-13-14-23-37(3)35(5-2,33(39)30-19-21-32(36)22-20-30)28-29-15-17-31(18-16-29)34(40)38-24-26-41-27-25-38/h15-22H,4-14,23-28H2,1-3H3
InChIKeyHRWZCTSMKIQWRR-UHFFFAOYSA-N
MW566.80 g/mol
LogP7.72
Rot. Bonds18

About 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one

2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one (PubChem CID 129174742) has the molecular formula C35H51FN2O3 and a molecular weight of 566.80 g/mol. Its IUPAC name is 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one.

Molecular Properties

Compound Name2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one
PubChem CID129174742
Molecular FormulaC35H51FN2O3
Molecular Weight566.80 g/mol
Exact Mass566.39
IUPAC Name2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one
SMILESCCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(=O)N2CCOCC2)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C35H51FN2O3/c1-4-6-7-8-9-10-11-12-13-14-23-37(3)35(5-2,33(39)30-19-21-32(36)22-20-30)28-29-15-17-31(18-16-29)34(40)38-24-26-41-27-25-38/h15-22H,4-14,23-28H2,1-3H3
InChIKeyHRWZCTSMKIQWRR-UHFFFAOYSA-N
XLogP7.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 129174671
2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
CID 129174739
2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one
CID 154135338
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996
[4-[(dimethylamino)methyl]phenyl]-morpholin-4-ylmethanone
CID 60699283
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
2-[(4-acetylphenyl)methyl]-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-[4-(2,6-dimethylmorpholin-4-yl)benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-[4-[1-(ethylamino)ethyl]benzoyl]butyl]benzoic acid;4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]benzenecarbothioic S-acid;2-[4-[2-[dodecyl(methyl)amino]-2-[4-(4-methylpiperazin-1-yl)benzoyl]butyl]phenyl]propanoic acid
CID 159665000
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
morpholin-4-yl-[4-(4-octoxyphenyl)phenyl]methanone
CID 3399674
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
CID 129174730

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one?
The IUPAC name of 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one (CID 129174742) is 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one.
What is the SMILES notation for 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one?
The canonical SMILES for 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one is CCCCCCCCCCCCN(C)C(CC)(Cc1ccc(C(=O)N2CCOCC2)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one?
The InChIKey is HRWZCTSMKIQWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FN2O3/c1-4-6-7-8-9-10-11-12-13-14-23-37(3)35(5-2,33(39)30-19-21-32(36)22-20-30)28-29-15-17-31(18-16-29)34(40)38-24-26-41-27-25-38/h15-22H,4-14,23-28H2,1-3H3.
What are the key properties of 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one?
2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one has a molecular weight of 566.80 g/mol, XLogP of 7.72, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one is sourced from PubChem (CID 129174742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).