4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 120672844

IUPAC4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(CCCOc1ccccc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-19(12-5-13-23-16-6-3-2-4-7-16)17(20)14-8-10-15(11-9-14)18(21)22/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,22)
InChIKeyZKEAYXYZLYSIKI-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.80
Rot. Bonds7

About 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672844) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672844
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(CCCOc1ccccc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-19(12-5-13-23-16-6-3-2-4-7-16)17(20)14-8-10-15(11-9-14)18(21)22/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,22)
InChIKeyZKEAYXYZLYSIKI-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-3-amino-N-methyl-N-(3-phenoxypropyl)cyclopentane-1-carboxamide
CID 97123271
cis-(1S,3R)-3-hydroxy-N-methyl-N-(3-phenoxypropyl)cyclohexane-1-carboxamide
CID 91777791
N,2-dimethyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 106739374
2-amino-N-methyl-N-(3-phenoxypropyl)cyclopentane-1-carboxamide
CID 64824766
3-amino-N-methyl-N-(3-phenoxypropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119731934
(4S)-N,1-dimethyl-2-oxo-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 94168581
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903953
N-methyl-N-(2-phenoxyethyl)-1-sulfamoylpiperidine-4-carboxamide
CID 39912164
N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopropanecarboxamide
CID 60629010
N-[3-(3-chlorophenoxy)propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119298309
4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024983

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120672844) is 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(CCCOc1ccccc1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZKEAYXYZLYSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-19(12-5-13-23-16-6-3-2-4-7-16)17(20)14-8-10-15(11-9-14)18(21)22/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,22).
What are the key properties of 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).