4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C17H23ClN2O5 — CID 122077420

IUPAC4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCOc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C17H23ClN2O5/c1-24-8-9-25-15-7-6-13(10-14(15)18)20-17(23)19-12-4-2-11(3-5-12)16(21)22/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyFBGFMBBAYPHXPP-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.13
Rot. Bonds7

About 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122077420) has the molecular formula C17H23ClN2O5 and a molecular weight of 370.83 g/mol. Its IUPAC name is 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122077420
Molecular FormulaC17H23ClN2O5
Molecular Weight370.83 g/mol
Exact Mass370.13
IUPAC Name4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCOc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C17H23ClN2O5/c1-24-8-9-25-15-7-6-13(10-14(15)18)20-17(23)19-12-4-2-11(3-5-12)16(21)22/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyFBGFMBBAYPHXPP-UHFFFAOYSA-N
XLogP3.13
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122093253
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-propylurea
CID 47349978
4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005941
4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076486
(2S,4S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120624364
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 100709951
3-amino-N-[3-chloro-4-(2-methoxyethoxy)phenyl]cyclohexane-1-carboxamide
CID 119739551
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
cis-(1R,3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319304
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094174

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122077420) is 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is COCCOc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FBGFMBBAYPHXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5/c1-24-8-9-25-15-7-6-13(10-14(15)18)20-17(23)19-12-4-2-11(3-5-12)16(21)22/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 370.83 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122077420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).