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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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).