(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H23N5O2 — CID 94042770

IUPAC(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cccc([C@@H](CNC(=O)[C@H](C)n2cncn2)N(C)C)c1
InChIInChI=1S/C16H23N5O2/c1-12(21-11-17-10-19-21)16(22)18-9-15(20(2)3)13-6-5-7-14(8-13)23-4/h5-8,10-12,15H,9H2,1-4H3,(H,18,22)/t12-,15+/m0/s1
InChIKeyABPLELGAKZMLLH-SWLSCSKDSA-N
MW317.39 g/mol
LogP1.27
Rot. Bonds7

About (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94042770) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94042770
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cccc([C@@H](CNC(=O)[C@H](C)n2cncn2)N(C)C)c1
InChIInChI=1S/C16H23N5O2/c1-12(21-11-17-10-19-21)16(22)18-9-15(20(2)3)13-6-5-7-14(8-13)23-4/h5-8,10-12,15H,9H2,1-4H3,(H,18,22)/t12-,15+/m0/s1
InChIKeyABPLELGAKZMLLH-SWLSCSKDSA-N
XLogP1.27
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94068188
(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94067857
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79203822
(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213232
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(3-methylphenoxy)propanamide
CID 55361997
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
(2R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 94042520
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
1-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
CID 95135852
1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3-methyl-4-pyridinyl)urea
CID 124569034

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94042770) is (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is COc1cccc([C@@H](CNC(=O)[C@H](C)n2cncn2)N(C)C)c1.
What is the InChIKey of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ABPLELGAKZMLLH-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12(21-11-17-10-19-21)16(22)18-9-15(20(2)3)13-6-5-7-14(8-13)23-4/h5-8,10-12,15H,9H2,1-4H3,(H,18,22)/t12-,15+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 317.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94042770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).