N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide

C16H24N2OS — CID 79221235

IUPACN-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCC1CSc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-3-12(2)18-16(19)8-9-17-10-13-11-20-15-7-5-4-6-14(13)15/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyPPLSAPHLYABREP-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.77
Rot. Bonds7

About N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide

N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide (PubChem CID 79221235) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
PubChem CID79221235
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCC1CSc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-3-12(2)18-16(19)8-9-17-10-13-11-20-15-7-5-4-6-14(13)15/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyPPLSAPHLYABREP-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
CID 79220941
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922
N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
CID 61022207
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
CID 113407264
N-butan-2-yl-3-(2-phenylpropylamino)propanamide
CID 54893679
N-butan-2-yl-3-(thiolan-3-ylmethylamino)propanamide
CID 107131903

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide?
The IUPAC name of N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide (CID 79221235) is N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide is CCC(C)NC(=O)CCNCC1CSc2ccccc21.
What is the InChIKey of N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide?
The InChIKey is PPLSAPHLYABREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-12(2)18-16(19)8-9-17-10-13-11-20-15-7-5-4-6-14(13)15/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide?
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide has a molecular weight of 292.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide is sourced from PubChem (CID 79221235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).