[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium

C19H27N2OS+ — CID 7327186

IUPAC[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
SMILESCC[C@@H](C)[NH2+]CC(=O)N(Cc1ccccc1)Cc1sccc1C
InChIInChI=1S/C19H26N2OS/c1-4-16(3)20-12-19(22)21(13-17-8-6-5-7-9-17)14-18-15(2)10-11-23-18/h5-11,16,20H,4,12-14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyMMQPLSRRFGVZCB-MRXNPFEDSA-O
MW331.50 g/mol
LogP2.95
Rot. Bonds8

About [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium

[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium (PubChem CID 7327186) has the molecular formula C19H27N2OS+ and a molecular weight of 331.50 g/mol. Its IUPAC name is [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium.

Molecular Properties

Compound Name[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
PubChem CID7327186
Molecular FormulaC19H27N2OS+
Molecular Weight331.50 g/mol
Exact Mass331.18
IUPAC Name[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
SMILESCC[C@@H](C)[NH2+]CC(=O)N(Cc1ccccc1)Cc1sccc1C
InChIInChI=1S/C19H26N2OS/c1-4-16(3)20-12-19(22)21(13-17-8-6-5-7-9-17)14-18-15(2)10-11-23-18/h5-11,16,20H,4,12-14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyMMQPLSRRFGVZCB-MRXNPFEDSA-O
XLogP2.95
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7439225
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
CID 7349963
(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
CID 93111358
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
CID 24717959
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4670444
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]naphthalene-1-carboxamide
CID 93111336
N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4219702
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
N-benzyl-2-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 4082889
2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3313838

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium?
The IUPAC name of [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium (CID 7327186) is [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium.
What is the SMILES notation for [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium?
The canonical SMILES for [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium is CC[C@@H](C)[NH2+]CC(=O)N(Cc1ccccc1)Cc1sccc1C.
What is the InChIKey of [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium?
The InChIKey is MMQPLSRRFGVZCB-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H26N2OS/c1-4-16(3)20-12-19(22)21(13-17-8-6-5-7-9-17)14-18-15(2)10-11-23-18/h5-11,16,20H,4,12-14H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium?
[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium has a molecular weight of 331.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium is sourced from PubChem (CID 7327186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).