N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide

C23H31NOS — CID 141146367

IUPACN-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide
SMILESC=CCc1ccc(-c2cccc(CN(C)C(=O)CCCCCCC)c2)s1
InChIInChI=1S/C23H31NOS/c1-4-6-7-8-9-14-23(25)24(3)18-19-12-10-13-20(17-19)22-16-15-21(26-22)11-5-2/h5,10,12-13,15-17H,2,4,6-9,11,14,18H2,1,3H3
InChIKeyUWEAAVDBPJRMKS-UHFFFAOYSA-N
MW369.57 g/mol
LogP6.46
Rot. Bonds11

About N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide

N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide (PubChem CID 141146367) has the molecular formula C23H31NOS and a molecular weight of 369.57 g/mol. Its IUPAC name is N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide.

Molecular Properties

Compound NameN-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide
PubChem CID141146367
Molecular FormulaC23H31NOS
Molecular Weight369.57 g/mol
Exact Mass369.21
IUPAC NameN-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide
SMILESC=CCc1ccc(-c2cccc(CN(C)C(=O)CCCCCCC)c2)s1
InChIInChI=1S/C23H31NOS/c1-4-6-7-8-9-14-23(25)24(3)18-19-12-10-13-20(17-19)22-16-15-21(26-22)11-5-2/h5,10,12-13,15-17H,2,4,6-9,11,14,18H2,1,3H3
InChIKeyUWEAAVDBPJRMKS-UHFFFAOYSA-N
XLogP6.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
CID 141111331
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
N-benzyl-N-methylpentanamide
CID 4629611
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11568347

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide?
The IUPAC name of N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide (CID 141146367) is N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide.
What is the SMILES notation for N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide?
The canonical SMILES for N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide is C=CCc1ccc(-c2cccc(CN(C)C(=O)CCCCCCC)c2)s1.
What is the InChIKey of N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide?
The InChIKey is UWEAAVDBPJRMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NOS/c1-4-6-7-8-9-14-23(25)24(3)18-19-12-10-13-20(17-19)22-16-15-21(26-22)11-5-2/h5,10,12-13,15-17H,2,4,6-9,11,14,18H2,1,3H3.
What are the key properties of N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide?
N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide has a molecular weight of 369.57 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide is sourced from PubChem (CID 141146367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).