4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide

C24H30F2N4O3 — CID 87441122

IUPAC4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1ccc(OC(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C24H30F2N4O3/c1-23(2,32-12-14-3-5-18(6-4-14)33-22(25)26)21(29-13-27)30-19-16-7-15-8-17(19)11-24(9-15,10-16)20(28)31/h3-6,15-17,19,22H,7-12H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyVCXKSEYYJZTDLZ-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.73
Rot. Bonds8

About 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87441122) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87441122
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1ccc(OC(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C24H30F2N4O3/c1-23(2,32-12-14-3-5-18(6-4-14)33-22(25)26)21(29-13-27)30-19-16-7-15-8-17(19)11-24(9-15,10-16)20(28)31/h3-6,15-17,19,22H,7-12H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyVCXKSEYYJZTDLZ-UHFFFAOYSA-N
XLogP3.73
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.73
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 87441122) is 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(C)(OCc1ccc(OC(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is VCXKSEYYJZTDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-23(2,32-12-14-3-5-18(6-4-14)33-22(25)26)21(29-13-27)30-19-16-7-15-8-17(19)11-24(9-15,10-16)20(28)31/h3-6,15-17,19,22H,7-12H2,1-2H3,(H2,28,31)(H,29,30).
What are the key properties of 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[[4-(difluoromethoxy)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87441122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).