4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid

C19H27NO5 — CID 120673100

IUPAC4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(O)COCc1ccccc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C19H27NO5/c1-20(18(22)15-7-9-16(10-8-15)19(23)24)11-17(21)13-25-12-14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3,(H,23,24)
InChIKeyUABKQEMBBHMBTR-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.91
Rot. Bonds8

About 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673100) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673100
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(O)COCc1ccccc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C19H27NO5/c1-20(18(22)15-7-9-16(10-8-15)19(23)24)11-17(21)13-25-12-14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3,(H,23,24)
InChIKeyUABKQEMBBHMBTR-UHFFFAOYSA-N
XLogP1.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-3-phenylmethoxypropyl)-N-methylbicyclo[3.1.0]hexane-6-carboxamide
CID 111781995
1-[1-cyclopropylethyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 60724056
3-(2-chlorophenyl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079416
6-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]pyridine-2-carboxylic acid
CID 119182403
N-(2-hydroxy-3-phenylmethoxypropyl)-N,4-dimethylthiophene-3-carboxamide
CID 111781993
(2R)-1-(dicyclohexylamino)-3-phenylmethoxypropan-2-ol
CID 798688
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
N-(2-hydroxy-3-phenylmethoxypropyl)-N,2,5-trimethylfuran-3-carboxamide
CID 111595929
N-(2-hydroxy-3-phenylmethoxypropyl)-N,2-dimethylpyridine-3-carboxamide
CID 111595938
N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
CID 111595977
2-fluoro-N-(2-hydroxy-3-phenylmethoxypropyl)-N,4-dimethylbenzamide
CID 111781994
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673100) is 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid is CN(CC(O)COCc1ccccc1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UABKQEMBBHMBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-20(18(22)15-7-9-16(10-8-15)19(23)24)11-17(21)13-25-12-14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3,(H,23,24).
What are the key properties of 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).