(2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C18H25N5O2 — CID 99107051

IUPAC(2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H]1CCN(CCOc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)C1
InChIInChI=1S/C18H25N5O2/c1-14-7-8-22(11-14)9-10-25-17-5-3-16(4-6-17)21-18(24)15(2)23-13-19-12-20-23/h3-6,12-15H,7-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyLKFPQUJHLYTEFE-CABCVRRESA-N
MW343.43 g/mol
LogP2.20
Rot. Bonds7

About (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 99107051) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID99107051
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H]1CCN(CCOc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)C1
InChIInChI=1S/C18H25N5O2/c1-14-7-8-22(11-14)9-10-25-17-5-3-16(4-6-17)21-18(24)15(2)23-13-19-12-20-23/h3-6,12-15H,7-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyLKFPQUJHLYTEFE-CABCVRRESA-N
XLogP2.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]propanamide
CID 119897847
5-methyl-N-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
CID 71985880
N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
2,2,2-trichloro-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]acetamide
CID 133179595
(2S)-N-(4-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275461
N-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine-5-carboxamide
CID 167832127
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71994233
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2-ethoxy-4-methyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-(2-methylpropyl)pentanamide
CID 100725916
2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 71993662

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 99107051) is (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H]1CCN(CCOc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)C1.
What is the InChIKey of (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is LKFPQUJHLYTEFE-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14-7-8-22(11-14)9-10-25-17-5-3-16(4-6-17)21-18(24)15(2)23-13-19-12-20-23/h3-6,12-15H,7-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 343.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 99107051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).