[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate

C21H24N2O5 — CID 126735819

IUPAC[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate
SMILESNC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(O)O)c1
InChIInChI=1S/C21H24N2O5/c22-19(24)14-6-4-5-13(11-14)18-12-16(9-10-17(18)20(25)26)28-21(27)23-15-7-2-1-3-8-15/h4-6,9-12,15,20,25-26H,1-3,7-8H2,(H2,22,24)(H,23,27)
InChIKeySEDWGVPARDHAGJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.86
Rot. Bonds5

About [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate

[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate (PubChem CID 126735819) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate
PubChem CID126735819
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate
SMILESNC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(O)O)c1
InChIInChI=1S/C21H24N2O5/c22-19(24)14-6-4-5-13(11-14)18-12-16(9-10-17(18)20(25)26)28-21(27)23-15-7-2-1-3-8-15/h4-6,9-12,15,20,25-26H,1-3,7-8H2,(H2,22,24)(H,23,27)
InChIKeySEDWGVPARDHAGJ-UHFFFAOYSA-N
XLogP2.86
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate
CID 147675278
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
3-[3-(cyclohexylamino)oxyphenyl]benzamide
CID 90125063
[3-(3-formamidophenyl)phenyl] N-cyclohexylcarbamate
CID 87277524
[3-(1,3-oxazol-4-yl)phenyl] N-cyclohexylcarbamate
CID 69173921
methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate
CID 90036113
phenyl N-cyclooctylcarbamate
CID 60636968
[3-[3-(2-hydroxyethyl)phenyl]phenyl] N-cyclohexylcarbamate
CID 11405051
phenyl N-cyclopentylcarbamate
CID 12791466
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N-cyclohexylcarbamate
CID 69174143
3-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]benzamide
CID 103600833
3-[[2-(cyclohexylamino)-2-oxoethyl]amino]benzamide
CID 54842743

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate?
The IUPAC name of [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate (CID 126735819) is [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate is NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(O)O)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate?
The InChIKey is SEDWGVPARDHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c22-19(24)14-6-4-5-13(11-14)18-12-16(9-10-17(18)20(25)26)28-21(27)23-15-7-2-1-3-8-15/h4-6,9-12,15,20,25-26H,1-3,7-8H2,(H2,22,24)(H,23,27).
What are the key properties of [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate?
[3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate has a molecular weight of 384.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)-4-(dihydroxymethyl)phenyl] N-cyclohexylcarbamate is sourced from PubChem (CID 126735819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).