4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 120673900

IUPAC4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(OC(C)CNC(=O)C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H25NO4/c1-12-4-3-5-16(10-12)23-13(2)11-19-17(20)14-6-8-15(9-7-14)18(21)22/h3-5,10,13-15H,6-9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyBVDCUNAHLOSDKV-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.77
Rot. Bonds6

About 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid

4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673900) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673900
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(OC(C)CNC(=O)C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H25NO4/c1-12-4-3-5-16(10-12)23-13(2)11-19-17(20)14-6-8-15(9-7-14)18(21)22/h3-5,10,13-15H,6-9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyBVDCUNAHLOSDKV-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672729
N-[2-(3-methylphenoxy)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119335744
N-[2-(3-bromophenoxy)propyl]oxane-4-carboxamide
CID 71993929
N-[2-(3-methylphenoxy)butyl]piperidine-4-carboxamide
CID 119344253
2-methyl-3-(methylamino)-N-[2-(3-methylphenoxy)propyl]propanamide;hydrochloride
CID 119804933
N-[2-(3-methylphenoxy)propyl]morpholine-2-carboxamide
CID 119804946
1-[2-(3-methoxyphenoxy)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122004010
1-(2-phenoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 122002152
3-amino-N-[2-(3-fluorophenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119804739
(2R,3S)-2-methyl-N-[2-(3-methylphenoxy)propyl]morpholine-3-carboxamide;hydrochloride
CID 120935240
N-[2-hydroxy-3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 119304938
trans-(1R,2R)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131962

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673900) is 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1cccc(OC(C)CNC(=O)C2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BVDCUNAHLOSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-4-3-5-16(10-12)23-13(2)11-19-17(20)14-6-8-15(9-7-14)18(21)22/h3-5,10,13-15H,6-9,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).