(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

C28H33N3O5 — CID 143478644

IUPAC(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCc1cccc(OC2=CCCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCN(c4ccccc4)CC3)=C2)c1
InChIInChI=1S/C28H33N3O5/c1-20-7-5-11-23(17-20)36-24-12-6-8-21(18-24)19-29-27(34)25(32)26(33)28(35)31-15-13-30(14-16-31)22-9-3-2-4-10-22/h2-5,7,9-12,17-18,25-26,32-33H,6,8,13-16,19H2,1H3,(H,29,34)/t25-,26-/m1/s1
InChIKeyUXNGEAUWTOSRQD-CLJLJLNGSA-N
MW491.59 g/mol
LogP2.16
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (PubChem CID 143478644) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
PubChem CID143478644
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCc1cccc(OC2=CCCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCN(c4ccccc4)CC3)=C2)c1
InChIInChI=1S/C28H33N3O5/c1-20-7-5-11-23(17-20)36-24-12-6-8-21(18-24)19-29-27(34)25(32)26(33)28(35)31-15-13-30(14-16-31)22-9-3-2-4-10-22/h2-5,7,9-12,17-18,25-26,32-33H,6,8,13-16,19H2,1H3,(H,29,34)/t25-,26-/m1/s1
InChIKeyUXNGEAUWTOSRQD-CLJLJLNGSA-N
XLogP2.16
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 59134471
(2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide
CID 143153879
N-[(2R)-1-(3-methylphenoxy)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52738130
1-[[2-(3-methylphenoxy)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001141
2,3-dihydroxy-4-oxo-4-(4-phenylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide;ethane
CID 143155568
N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 58922982
(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 70329772
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 8910389
N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112973642
(3-methylphenyl)-[4-(4-phenoxyphenyl)piperazin-1-yl]methanone
CID 113079200
3-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 110371205
N-[2-(2-methoxyethoxy)phenyl]-4-(3-methylphenyl)piperazine-1-carboxamide
CID 47493667

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (CID 143478644) is (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is Cc1cccc(OC2=CCCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCN(c4ccccc4)CC3)=C2)c1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The InChIKey is UXNGEAUWTOSRQD-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-20-7-5-11-23(17-20)36-24-12-6-8-21(18-24)19-29-27(34)25(32)26(33)28(35)31-15-13-30(14-16-31)22-9-3-2-4-10-22/h2-5,7,9-12,17-18,25-26,32-33H,6,8,13-16,19H2,1H3,(H,29,34)/t25-,26-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide has a molecular weight of 491.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is sourced from PubChem (CID 143478644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).