2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide

C21H23ClN2O4 — CID 23306743

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(NC(=O)COc3ccc(Cl)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C21H23ClN2O4/c1-10(2)17-13-5-6-14(17)19-18(13)20(26)24(21(19)27)23-16(25)9-28-12-4-7-15(22)11(3)8-12/h4,7-8,13-14,18-19H,5-6,9H2,1-3H3,(H,23,25)/t13-,14-,18-,19-/m0/s1
InChIKeyYDCNKOPFLPYAPU-LSOMNZGLSA-N
MW402.88 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide (PubChem CID 23306743) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
PubChem CID23306743
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(NC(=O)COc3ccc(Cl)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C21H23ClN2O4/c1-10(2)17-13-5-6-14(17)19-18(13)20(26)24(21(19)27)23-16(25)9-28-12-4-7-15(22)11(3)8-12/h4,7-8,13-14,18-19H,5-6,9H2,1-3H3,(H,23,25)/t13-,14-,18-,19-/m0/s1
InChIKeyYDCNKOPFLPYAPU-LSOMNZGLSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide with MolForge

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Related Compounds

N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide
CID 98290754
2-(3,4-dimethylphenoxy)-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 56807275
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289457
cis-(1S,3R)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677149
N-(1-adamantylmethyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 7921336
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
2-(4-chloro-3-methylphenoxy)-N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8912583
N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide
CID 98221866
2-(4-chloro-3-methylphenoxy)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916036
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide (CID 23306743) is 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide is CC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(NC(=O)COc3ccc(Cl)c(C)c3)C(=O)[C@H]12.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
The InChIKey is YDCNKOPFLPYAPU-LSOMNZGLSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-10(2)17-13-5-6-14(17)19-18(13)20(26)24(21(19)27)23-16(25)9-28-12-4-7-15(22)11(3)8-12/h4,7-8,13-14,18-19H,5-6,9H2,1-3H3,(H,23,25)/t13-,14-,18-,19-/m0/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide has a molecular weight of 402.88 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide is sourced from PubChem (CID 23306743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).