4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C19H28N2O6 — CID 122093253

IUPAC4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCCOc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C19H28N2O6/c1-25-10-3-11-27-16-9-8-15(12-17(16)26-2)21-19(24)20-14-6-4-13(5-7-14)18(22)23/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyPKUZHBWSJUTJMJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.88
Rot. Bonds9

About 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122093253) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122093253
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOCCCOc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C19H28N2O6/c1-25-10-3-11-27-16-9-8-15(12-17(16)26-2)21-19(24)20-14-6-4-13(5-7-14)18(22)23/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyPKUZHBWSJUTJMJ-UHFFFAOYSA-N
XLogP2.88
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077420
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094174
cis-(1R,3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319304
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-cyclopentyl-3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]urea
CID 60612121
4-N-(3,4-dimethoxyphenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146700
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
4-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079533
4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079465
4-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229681
4-[(4-cyclobutyloxy-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086184
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122093253) is 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is COCCCOc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PKUZHBWSJUTJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-25-10-3-11-27-16-9-8-15(12-17(16)26-2)21-19(24)20-14-6-4-13(5-7-14)18(22)23/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122093253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).