[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

C23H22N4O4 — CID 87088236

IUPAC[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESN#Cc1cccc(-c2ccc(CCN(C#N)C(=O)C3(NC(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C23H22N4O4/c24-15-18-2-1-3-20(14-18)19-6-4-17(5-7-19)8-11-27(16-25)21(28)23(26-22(29)30)9-12-31-13-10-23/h1-7,14,26H,8-13H2,(H,29,30)
InChIKeyZVUQUTJEKDWIQA-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.89
Rot. Bonds6

About [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 87088236) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
PubChem CID87088236
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESN#Cc1cccc(-c2ccc(CCN(C#N)C(=O)C3(NC(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C23H22N4O4/c24-15-18-2-1-3-20(14-18)19-6-4-17(5-7-19)8-11-27(16-25)21(28)23(26-22(29)30)9-12-31-13-10-23/h1-7,14,26H,8-13H2,(H,29,30)
InChIKeyZVUQUTJEKDWIQA-UHFFFAOYSA-N
XLogP2.89
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
CID 161127367
[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
CID 66645189
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
4-(3-cyanophenyl)-N-(oxan-4-yl)benzamide
CID 119070352
4-(3-cyanophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methylbenzamide
CID 119059199
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile
CID 142237675
3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
CID 166374802
[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
CID 67776643
3-(4-tert-butylphenyl)-N-[4-(3-cyanophenyl)phenyl]propanamide
CID 11851550
3-[4-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]phenyl]benzonitrile
CID 67528824
2-[2-[4-(3-cyanophenyl)phenyl]ethyl]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 46244427

Frequently Asked Questions

What is the IUPAC name of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The IUPAC name of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (CID 87088236) is [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is N#Cc1cccc(-c2ccc(CCN(C#N)C(=O)C3(NC(=O)O)CCOCC3)cc2)c1.
What is the InChIKey of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The InChIKey is ZVUQUTJEKDWIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-15-18-2-1-3-20(14-18)19-6-4-17(5-7-19)8-11-27(16-25)21(28)23(26-22(29)30)9-12-31-13-10-23/h1-7,14,26H,8-13H2,(H,29,30).
What are the key properties of [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 418.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 87088236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).