[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium

C17H21N2OS+ — CID 7218416

IUPAC[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C17H20N2OS/c1-2-10-18-12-17(20)19(14-16-9-6-11-21-16)13-15-7-4-3-5-8-15/h2-9,11,18H,1,10,12-14H2/p+1
InChIKeySASSAFLIEMPSTI-UHFFFAOYSA-O
MW301.44 g/mol
LogP2.03
Rot. Bonds8

About [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium

[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium (PubChem CID 7218416) has the molecular formula C17H21N2OS+ and a molecular weight of 301.44 g/mol. Its IUPAC name is [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium
PubChem CID7218416
Molecular FormulaC17H21N2OS+
Molecular Weight301.44 g/mol
Exact Mass301.14
IUPAC Name[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C17H20N2OS/c1-2-10-18-12-17(20)19(14-16-9-6-11-21-16)13-15-7-4-3-5-8-15/h2-9,11,18H,1,10,12-14H2/p+1
InChIKeySASSAFLIEMPSTI-UHFFFAOYSA-O
XLogP2.03
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
CID 7417837
N-benzyl-2-(prop-2-enylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 4573039
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
CID 7263471
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7439225
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
CID 3957992
N-benzyl-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664024
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3466924
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4320403
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 3334595
N,N-dibenzylbut-3-enamide
CID 134848345
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649754

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium (CID 7218416) is [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium is C=CC[NH2+]CC(=O)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is SASSAFLIEMPSTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2OS/c1-2-10-18-12-17(20)19(14-16-9-6-11-21-16)13-15-7-4-3-5-8-15/h2-9,11,18H,1,10,12-14H2/p+1.
What are the key properties of [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium?
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 301.44 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 7218416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).