(4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate

C29H31N3O5 — CID 59941810

IUPAC(4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate
SMILESCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(N(C)C(=O)Oc2ccc(C#N)cc2)cc1O
InChIInChI=1S/C29H31N3O5/c1-5-6-7-27(37-26-15-8-19(2)16-20(26)3)28(34)31-24-14-11-22(17-25(24)33)32(4)29(35)36-23-12-9-21(18-30)10-13-23/h8-17,27,33H,5-7H2,1-4H3,(H,31,34)
InChIKeyHXVJPMGFAQAPDC-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.09
Rot. Bonds9

About (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate

(4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate (PubChem CID 59941810) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate
PubChem CID59941810
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name(4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate
SMILESCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(N(C)C(=O)Oc2ccc(C#N)cc2)cc1O
InChIInChI=1S/C29H31N3O5/c1-5-6-7-27(37-26-15-8-19(2)16-20(26)3)28(34)31-24-14-11-22(17-25(24)33)32(4)29(35)36-23-12-9-21(18-30)10-13-23/h8-17,27,33H,5-7H2,1-4H3,(H,31,34)
InChIKeyHXVJPMGFAQAPDC-UHFFFAOYSA-N
XLogP6.09
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)hexanamide
CID 20665661
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
2-(4-cyano-2-methoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 17441178
2-(2,4-dimethylphenoxy)-N-(2-methylpropyl)octanamide
CID 54249044
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 58587415
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate
CID 22964918

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate?
The IUPAC name of (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate (CID 59941810) is (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate.
What is the SMILES notation for (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate?
The canonical SMILES for (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate is CCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(N(C)C(=O)Oc2ccc(C#N)cc2)cc1O.
What is the InChIKey of (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate?
The InChIKey is HXVJPMGFAQAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-5-6-7-27(37-26-15-8-19(2)16-20(26)3)28(34)31-24-14-11-22(17-25(24)33)32(4)29(35)36-23-12-9-21(18-30)10-13-23/h8-17,27,33H,5-7H2,1-4H3,(H,31,34).
What are the key properties of (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate?
(4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate has a molecular weight of 501.58 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N-[4-[2-(2,4-dimethylphenoxy)hexanoylamino]-3-hydroxyphenyl]-N-methylcarbamate is sourced from PubChem (CID 59941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).