[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

C18H25N2OS+ — CID 8965586

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCC[C@@H](C)c1ccc(NC(=O)C[NH+](C)Cc2cccs2)cc1
InChIInChI=1S/C18H24N2OS/c1-4-14(2)15-7-9-16(10-8-15)19-18(21)13-20(3)12-17-6-5-11-22-17/h5-11,14H,4,12-13H2,1-3H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyAMDWMNPQISXHNU-CQSZACIVSA-O
MW317.48 g/mol
LogP2.91
Rot. Bonds7

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8965586) has the molecular formula C18H25N2OS+ and a molecular weight of 317.48 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8965586
Molecular FormulaC18H25N2OS+
Molecular Weight317.48 g/mol
Exact Mass317.17
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCC[C@@H](C)c1ccc(NC(=O)C[NH+](C)Cc2cccs2)cc1
InChIInChI=1S/C18H24N2OS/c1-4-14(2)15-7-9-16(10-8-15)19-18(21)13-20(3)12-17-6-5-11-22-17/h5-11,14H,4,12-13H2,1-3H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyAMDWMNPQISXHNU-CQSZACIVSA-O
XLogP2.91
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8966062
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711960
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657509
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 8965607
[2-(3-chloroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965577
methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 2541465
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965326
[2-(4-methylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800780
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742662
[2-(2,5-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965622
[2-(4-carbamoylanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718114

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8965586) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is CC[C@@H](C)c1ccc(NC(=O)C[NH+](C)Cc2cccs2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is AMDWMNPQISXHNU-CQSZACIVSA-O. The full InChI is InChI=1S/C18H24N2OS/c1-4-14(2)15-7-9-16(10-8-15)19-18(21)13-20(3)12-17-6-5-11-22-17/h5-11,14H,4,12-13H2,1-3H3,(H,19,21)/p+1/t14-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 317.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8965586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).