[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid

C26H28N4O5 — CID 141280481

IUPAC[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
SMILESN#CCCCCOc1cc(Oc2ccc(C#N)cc2)cc(C(=O)NC2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C26H28N4O5/c27-12-2-1-3-13-34-23-14-19(15-24(16-23)35-22-10-4-18(17-28)5-11-22)25(31)29-20-6-8-21(9-7-20)30-26(32)33/h4-5,10-11,14-16,20-21,30H,1-3,6-9,13H2,(H,29,31)(H,32,33)
InChIKeyQTUKOINDHWXNEH-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.73
Rot. Bonds10

About [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid

[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid (PubChem CID 141280481) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
PubChem CID141280481
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
SMILESN#CCCCCOc1cc(Oc2ccc(C#N)cc2)cc(C(=O)NC2CCC(NC(=O)O)CC2)c1
InChIInChI=1S/C26H28N4O5/c27-12-2-1-3-13-34-23-14-19(15-24(16-23)35-22-10-4-18(17-28)5-11-22)25(31)29-20-6-8-21(9-7-20)30-26(32)33/h4-5,10-11,14-16,20-21,30H,1-3,6-9,13H2,(H,29,31)(H,32,33)
InChIKeyQTUKOINDHWXNEH-UHFFFAOYSA-N
XLogP4.73
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]amino]cyclohexyl]carbamic acid
CID 141280425
3,5-bis(4-cyanophenoxy)-N-(1-propylpiperidin-4-yl)benzamide
CID 91557518
2,6-bis(4-cyanophenoxy)-N-piperidin-4-ylpyridine-4-carboxamide
CID 67607186
3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
CID 173111682
[4-[[3-[4-(aminomethyl)phenoxy]-5-hydroxybenzoyl]amino]cyclohexyl]carbamic acid
CID 141280419
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 66818961
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
N-(4-aminocyclohexyl)-3-[(6-amino-3-pyridinyl)oxy]-5-phenoxybenzamide
CID 141280523
3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
CID 141280421
N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
CID 66818648
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
2-[2-(4-cyanophenoxy)ethyl-methylamino]-N-cyclopropylacetamide
CID 60670088

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid (CID 141280481) is [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid is N#CCCCCOc1cc(Oc2ccc(C#N)cc2)cc(C(=O)NC2CCC(NC(=O)O)CC2)c1.
What is the InChIKey of [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid?
The InChIKey is QTUKOINDHWXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c27-12-2-1-3-13-34-23-14-19(15-24(16-23)35-22-10-4-18(17-28)5-11-22)25(31)29-20-6-8-21(9-7-20)30-26(32)33/h4-5,10-11,14-16,20-21,30H,1-3,6-9,13H2,(H,29,31)(H,32,33).
What are the key properties of [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid?
[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid has a molecular weight of 476.53 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 141280481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).