N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide

C16H22F2N3O4+ — CID 8549332

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESCOc1cc(CCNC(=O)C[NH+]2CCNC(=O)C2)ccc1OC(F)F
InChIInChI=1S/C16H21F2N3O4/c1-24-13-8-11(2-3-12(13)25-16(17)18)4-5-19-14(22)9-21-7-6-20-15(23)10-21/h2-3,8,16H,4-7,9-10H2,1H3,(H,19,22)(H,20,23)/p+1
InChIKeyYRAXGOXINBVLNJ-UHFFFAOYSA-O
MW358.37 g/mol
LogP-1.03
Rot. Bonds8

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 8549332) has the molecular formula C16H22F2N3O4+ and a molecular weight of 358.37 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
PubChem CID8549332
Molecular FormulaC16H22F2N3O4+
Molecular Weight358.37 g/mol
Exact Mass358.16
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESCOc1cc(CCNC(=O)C[NH+]2CCNC(=O)C2)ccc1OC(F)F
InChIInChI=1S/C16H21F2N3O4/c1-24-13-8-11(2-3-12(13)25-16(17)18)4-5-19-14(22)9-21-7-6-20-15(23)10-21/h2-3,8,16H,4-7,9-10H2,1H3,(H,19,22)(H,20,23)/p+1
InChIKeyYRAXGOXINBVLNJ-UHFFFAOYSA-O
XLogP-1.03
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 5064395
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438041
2-(cyclopropylmethylamino)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]acetamide;hydrochloride
CID 119767848
2-(2-chloro-5-methylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 9482433
2-(4-acetylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 17424738
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24549061
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341699
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 31788051
2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 8513878

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 8549332) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide is COc1cc(CCNC(=O)C[NH+]2CCNC(=O)C2)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The InChIKey is YRAXGOXINBVLNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F2N3O4/c1-24-13-8-11(2-3-12(13)25-16(17)18)4-5-19-14(22)9-21-7-6-20-15(23)10-21/h2-3,8,16H,4-7,9-10H2,1H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 358.37 g/mol, XLogP of -1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8549332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).