2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate

C18H22ClN2O5- — CID 4064316

IUPAC2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(OCC(=O)NNC(=O)C2CCCCC2C(=O)[O-])cc(C)c1Cl
InChIInChI=1S/C18H23ClN2O5/c1-10-7-12(8-11(2)16(10)19)26-9-15(22)20-21-17(23)13-5-3-4-6-14(13)18(24)25/h7-8,13-14H,3-6,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1
InChIKeyZSJPUFWHNBMYRG-UHFFFAOYSA-M
MW381.84 g/mol
LogP1.04
Rot. Bonds5

About 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate

2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 4064316) has the molecular formula C18H22ClN2O5- and a molecular weight of 381.84 g/mol. Its IUPAC name is 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID4064316
Molecular FormulaC18H22ClN2O5-
Molecular Weight381.84 g/mol
Exact Mass381.12
IUPAC Name2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(OCC(=O)NNC(=O)C2CCCCC2C(=O)[O-])cc(C)c1Cl
InChIInChI=1S/C18H23ClN2O5/c1-10-7-12(8-11(2)16(10)19)26-9-15(22)20-21-17(23)13-5-3-4-6-14(13)18(24)25/h7-8,13-14H,3-6,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1
InChIKeyZSJPUFWHNBMYRG-UHFFFAOYSA-M
XLogP1.04
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 11898304
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289428
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
(1R,2S,3S,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51390926
(1S,2R,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100687978
cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 832598
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-cyclopentylsulfanylethyl)acetamide
CID 100524092
cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 17369998
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 40546144
1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea
CID 5173560

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate (CID 4064316) is 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate is Cc1cc(OCC(=O)NNC(=O)C2CCCCC2C(=O)[O-])cc(C)c1Cl.
What is the InChIKey of 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is ZSJPUFWHNBMYRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23ClN2O5/c1-10-7-12(8-11(2)16(10)19)26-9-15(22)20-21-17(23)13-5-3-4-6-14(13)18(24)25/h7-8,13-14H,3-6,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1.
What are the key properties of 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 381.84 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 4064316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).