2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide

C22H29N3O5 — CID 9086076

IUPAC2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O
InChIInChI=1S/C22H29N3O5/c1-29-18-7-16(2-3-17(18)30-12-19(23)26)21(28)25-24-20(27)11-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15H,4-6,8-12H2,1H3,(H2,23,26)(H,24,27)(H,25,28)
InChIKeyWWPTYGQDILESDQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.93
Rot. Bonds7

About 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide

2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide (PubChem CID 9086076) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide
PubChem CID9086076
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O
InChIInChI=1S/C22H29N3O5/c1-29-18-7-16(2-3-17(18)30-12-19(23)26)21(28)25-24-20(27)11-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15H,4-6,8-12H2,1H3,(H2,23,26)(H,24,27)(H,25,28)
InChIKeyWWPTYGQDILESDQ-UHFFFAOYSA-N
XLogP1.93
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-3-ethoxy-4-methoxybenzohydrazide
CID 26177229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 4790414
N'-[2-(1-adamantyl)acetyl]-3,5-dimethoxybenzohydrazide
CID 7742291
N-[3-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 30870609
N'-[2-(1-adamantyl)acetyl]-4-tert-butylbenzohydrazide
CID 7917870
N-[2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27562092
2-(1-adamantyl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 7917948
N'-[2-(1-adamantyl)acetyl]-4-fluorobenzohydrazide
CID 7742285
2-(1-adamantyl)-N'-[2-(2-ethylphenoxy)acetyl]acetohydrazide
CID 55334349
N'-[2-(1-adamantyl)acetyl]-2-(3-fluoro-4-methoxyphenyl)acetohydrazide
CID 9326362
2-[4-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9084762
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide (CID 9086076) is 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide?
The InChIKey is WWPTYGQDILESDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-29-18-7-16(2-3-17(18)30-12-19(23)26)21(28)25-24-20(27)11-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15H,4-6,8-12H2,1H3,(H2,23,26)(H,24,27)(H,25,28).
What are the key properties of 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide?
2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 415.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 9086076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).