2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide

C19H28FN3O2 — CID 124753533

IUPAC2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
SMILESCc1ccc(F)c(NC(=O)CN2CCN(CC3CC3)[C@@H](CCO)C2)c1
InChIInChI=1S/C19H28FN3O2/c1-14-2-5-17(20)18(10-14)21-19(25)13-22-7-8-23(11-15-3-4-15)16(12-22)6-9-24/h2,5,10,15-16,24H,3-4,6-9,11-13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeyMERMPZQMRSYYHS-INIZCTEOSA-N
MW349.45 g/mol
LogP1.85
Rot. Bonds7

About 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide

2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide (PubChem CID 124753533) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
PubChem CID124753533
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
SMILESCc1ccc(F)c(NC(=O)CN2CCN(CC3CC3)[C@@H](CCO)C2)c1
InChIInChI=1S/C19H28FN3O2/c1-14-2-5-17(20)18(10-14)21-19(25)13-22-7-8-23(11-15-3-4-15)16(12-22)6-9-24/h2,5,10,15-16,24H,3-4,6-9,11-13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeyMERMPZQMRSYYHS-INIZCTEOSA-N
XLogP1.85
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyanopiperidin-1-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 91840470
N-(2-fluorophenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115648320
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2,5-difluorophenyl)acetamide;hydrochloride
CID 119933718
N-(2,5-difluorophenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63267293
N-(2-fluoro-5-methylphenyl)-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]acetamide
CID 91837123
N-(2,5-difluorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903638
2-(3-aminopyrrolidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 62068769
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,5-difluorophenyl)acetamide;hydrochloride
CID 119917859
N-(2,5-difluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 60642566
(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098436
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9390252
N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide?
The IUPAC name of 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide (CID 124753533) is 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide?
The canonical SMILES for 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide is Cc1ccc(F)c(NC(=O)CN2CCN(CC3CC3)[C@@H](CCO)C2)c1.
What is the InChIKey of 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide?
The InChIKey is MERMPZQMRSYYHS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-14-2-5-17(20)18(10-14)21-19(25)13-22-7-8-23(11-15-3-4-15)16(12-22)6-9-24/h2,5,10,15-16,24H,3-4,6-9,11-13H2,1H3,(H,21,25)/t16-/m0/s1.
What are the key properties of 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide?
2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide has a molecular weight of 349.45 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide is sourced from PubChem (CID 124753533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).