cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C16H18Cl2N2O5 — CID 40546144

IUPACcis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H18Cl2N2O5/c17-9-5-6-13(12(18)7-9)25-8-14(21)19-20-15(22)10-3-1-2-4-11(10)16(23)24/h5-7,10-11H,1-4,8H2,(H,19,21)(H,20,22)(H,23,24)/t10-,11+/m0/s1
InChIKeyIMKMKPXGHCFDAO-WDEREUQCSA-N
MW389.24 g/mol
LogP2.41
Rot. Bonds5

About cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40546144) has the molecular formula C16H18Cl2N2O5 and a molecular weight of 389.24 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40546144
Molecular FormulaC16H18Cl2N2O5
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Namecis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H18Cl2N2O5/c17-9-5-6-13(12(18)7-9)25-8-14(21)19-20-15(22)10-3-1-2-4-11(10)16(23)24/h5-7,10-11H,1-4,8H2,(H,19,21)(H,20,22)(H,23,24)/t10-,11+/m0/s1
InChIKeyIMKMKPXGHCFDAO-WDEREUQCSA-N
XLogP2.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5227187
(1R,6R)-N'-[2-(2,4-dichlorophenoxy)acetyl]bicyclo[4.1.0]heptane-7-carbohydrazide
CID 1378778
cis-(1S,2R)-2-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839049
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030116
1-acetyl-N'-[2-(2,4-dichlorophenoxy)acetyl]piperidine-4-carbohydrazide
CID 17479123
N-cyclopentyloxy-2-(2,4-dichlorophenoxy)acetamide
CID 83202778
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetamide
CID 112990888
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 3307862
methyl 2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767599
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 40546144) is cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(COc1ccc(Cl)cc1Cl)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IMKMKPXGHCFDAO-WDEREUQCSA-N. The full InChI is InChI=1S/C16H18Cl2N2O5/c17-9-5-6-13(12(18)7-9)25-8-14(21)19-20-15(22)10-3-1-2-4-11(10)16(23)24/h5-7,10-11H,1-4,8H2,(H,19,21)(H,20,22)(H,23,24)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 389.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40546144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).