3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide

C17H22N2O2S — CID 97231266

IUPAC3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide
SMILESCc1ccsc1[C@@H](C)NCCCNC(=O)c1cccc(O)c1
InChIInChI=1S/C17H22N2O2S/c1-12-7-10-22-16(12)13(2)18-8-4-9-19-17(21)14-5-3-6-15(20)11-14/h3,5-7,10-11,13,18,20H,4,8-9H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyGWTFYXNVPIRLFS-CYBMUJFWSA-N
MW318.44 g/mol
LogP3.23
Rot. Bonds7

About 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide

3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide (PubChem CID 97231266) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide
PubChem CID97231266
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide
SMILESCc1ccsc1[C@@H](C)NCCCNC(=O)c1cccc(O)c1
InChIInChI=1S/C17H22N2O2S/c1-12-7-10-22-16(12)13(2)18-8-4-9-19-17(21)14-5-3-6-15(20)11-14/h3,5-7,10-11,13,18,20H,4,8-9H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyGWTFYXNVPIRLFS-CYBMUJFWSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-octylbenzamide
CID 115568584
4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564965
2-hydroxy-N-[3-[(3-hydroxybenzoyl)amino]propyl]benzamide
CID 51105782
4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
CID 95310819
3-[1-(3-methylthiophen-2-yl)ethylamino]-N-propylpropanamide
CID 63993085
N,N-diethyl-3-[1-(3-methylthiophen-2-yl)ethylamino]propanamide
CID 63992869
N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide
CID 60965771
7-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]octan-1-amine
CID 63991434
3-hydroxy-N-(5-methylsulfanylpentyl)benzamide
CID 104927044
N-(2-bromoethyl)-3-hydroxybenzamide
CID 114307478
N-ethyl-3-hydroxybenzamide
CID 13175248
2-[1-(3-methylthiophen-2-yl)ethylamino]-N-propan-2-ylacetamide
CID 63993417

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide?
The IUPAC name of 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide (CID 97231266) is 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide?
The canonical SMILES for 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide is Cc1ccsc1[C@@H](C)NCCCNC(=O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide?
The InChIKey is GWTFYXNVPIRLFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-7-10-22-16(12)13(2)18-8-4-9-19-17(21)14-5-3-6-15(20)11-14/h3,5-7,10-11,13,18,20H,4,8-9H2,1-2H3,(H,19,21)/t13-/m1/s1.
What are the key properties of 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide?
3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide has a molecular weight of 318.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]propyl]benzamide is sourced from PubChem (CID 97231266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).