[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone

C25H37NOS — CID 139658676

IUPAC[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone
SMILESCCN(CC)CCCCCCCCCc1cc(C)ccc1C(=O)c1cccs1
InChIInChI=1S/C25H37NOS/c1-4-26(5-2)18-12-10-8-6-7-9-11-14-22-20-21(3)16-17-23(22)25(27)24-15-13-19-28-24/h13,15-17,19-20H,4-12,14,18H2,1-3H3
InChIKeyHPGWIISIYNUQFK-UHFFFAOYSA-N
MW399.64 g/mol
LogP6.90
Rot. Bonds14

About [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone

[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone (PubChem CID 139658676) has the molecular formula C25H37NOS and a molecular weight of 399.64 g/mol. Its IUPAC name is [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone
PubChem CID139658676
Molecular FormulaC25H37NOS
Molecular Weight399.64 g/mol
Exact Mass399.26
IUPAC Name[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone
SMILESCCN(CC)CCCCCCCCCc1cc(C)ccc1C(=O)c1cccs1
InChIInChI=1S/C25H37NOS/c1-4-26(5-2)18-12-10-8-6-7-9-11-14-22-20-21(3)16-17-23(22)25(27)24-15-13-19-28-24/h13,15-17,19-20H,4-12,14,18H2,1-3H3
InChIKeyHPGWIISIYNUQFK-UHFFFAOYSA-N
XLogP6.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 56.90
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

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41341244
(5-methyl-2-propoxyphenyl)-thiophen-2-ylmethanone
CID 82051969
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
[2-[5-(diethylamino)pentan-2-ylamino]-3-pyridinyl]-thiophen-2-ylmethanone
CID 15135672
N-ethyl-N-hexadecylthiophene-2-carboxamide
CID 91704886
N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate
CID 173448140
N-octyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704679
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
1-(2-hexyl-4-methylphenyl)butane-1,3-dione
CID 163607931
(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577

Frequently Asked Questions

What is the IUPAC name of [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone (CID 139658676) is [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone is CCN(CC)CCCCCCCCCc1cc(C)ccc1C(=O)c1cccs1.
What is the InChIKey of [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone?
The InChIKey is HPGWIISIYNUQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NOS/c1-4-26(5-2)18-12-10-8-6-7-9-11-14-22-20-21(3)16-17-23(22)25(27)24-15-13-19-28-24/h13,15-17,19-20H,4-12,14,18H2,1-3H3.
What are the key properties of [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone?
[2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone has a molecular weight of 399.64 g/mol, XLogP of 6.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-(diethylamino)nonyl]-4-methylphenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 139658676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).