N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine

C20H25N3OS — CID 121429630

IUPACN-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine
SMILESCc1ccsc1[C@@H](OCCN(C)Cc1ccccc1)c1ccnn1C
InChIInChI=1S/C20H25N3OS/c1-16-10-14-25-20(16)19(18-9-11-21-23(18)3)24-13-12-22(2)15-17-7-5-4-6-8-17/h4-11,14,19H,12-13,15H2,1-3H3/t19-/m0/s1
InChIKeyAJGLEAJKTQGILT-IBGZPJMESA-N
MW355.51 g/mol
LogP4.03
Rot. Bonds8

About N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine

N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine (PubChem CID 121429630) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine
PubChem CID121429630
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine
SMILESCc1ccsc1[C@@H](OCCN(C)Cc1ccccc1)c1ccnn1C
InChIInChI=1S/C20H25N3OS/c1-16-10-14-25-20(16)19(18-9-11-21-23(18)3)24-13-12-22(2)15-17-7-5-4-6-8-17/h4-11,14,19H,12-13,15H2,1-3H3/t19-/m0/s1
InChIKeyAJGLEAJKTQGILT-IBGZPJMESA-N
XLogP4.03
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-fluorophenyl)methyl-methylamino]ethoxy-(2-methylpyrazol-3-yl)methyl]phenol
CID 121417893
N-[(3-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-(1,3-thiazol-5-yl)methoxy]ethanamine
CID 121417985
N-[(6-methoxy-3-pyridinyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine
CID 121429591
1,1-dideuterio-N,N-dimethyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine
CID 59575915
N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine
CID 91185010
N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine;hydrochloride
CID 69346238
[2-(2-methoxyethyl)pyrazol-3-yl]-(3-methylthiophen-2-yl)methanamine
CID 114277911
N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
CID 43760716
2-benzhydryloxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60501602
2-[(2,5-dimethylpyrazol-3-yl)-phenylmethoxy]-N,N-dimethylethanamine
CID 11687687
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893848
N-benzyl-3-(2,5-dimethylpyrrol-1-yl)-N-methylpropan-1-amine
CID 43510639

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine?
The IUPAC name of N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine (CID 121429630) is N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine.
What is the SMILES notation for N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine?
The canonical SMILES for N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine is Cc1ccsc1[C@@H](OCCN(C)Cc1ccccc1)c1ccnn1C.
What is the InChIKey of N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine?
The InChIKey is AJGLEAJKTQGILT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-10-14-25-20(16)19(18-9-11-21-23(18)3)24-13-12-22(2)15-17-7-5-4-6-8-17/h4-11,14,19H,12-13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine?
N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine has a molecular weight of 355.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methoxy]ethanamine is sourced from PubChem (CID 121429630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).