[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone

C35H55NO2 — CID 118461102

IUPAC[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H55NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-36(2)30-22-31-38-34-27-25-33(26-28-34)35(37)32-23-19-18-20-24-32/h18-20,23-28H,3-17,21-22,29-31H2,1-2H3
InChIKeySAABZVKJDDIBCO-UHFFFAOYSA-N
MW521.83 g/mol
LogP9.88
Rot. Bonds24

About [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone

[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone (PubChem CID 118461102) has the molecular formula C35H55NO2 and a molecular weight of 521.83 g/mol. Its IUPAC name is [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
PubChem CID118461102
Molecular FormulaC35H55NO2
Molecular Weight521.83 g/mol
Exact Mass521.42
IUPAC Name[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H55NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-36(2)30-22-31-38-34-27-25-33(26-28-34)35(37)32-23-19-18-20-24-32/h18-20,23-28H,3-17,21-22,29-31H2,1-2H3
InChIKeySAABZVKJDDIBCO-UHFFFAOYSA-N
XLogP9.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179

Frequently Asked Questions

What is the IUPAC name of [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone (CID 118461102) is [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone is CCCCCCCCCCCCCCCCCCN(C)CCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone?
The InChIKey is SAABZVKJDDIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-36(2)30-22-31-38-34-27-25-33(26-28-34)35(37)32-23-19-18-20-24-32/h18-20,23-28H,3-17,21-22,29-31H2,1-2H3.
What are the key properties of [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone?
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone has a molecular weight of 521.83 g/mol, XLogP of 9.88, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 118461102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).