4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide

C23H28F2N4O2 — CID 87440740

IUPAC4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1cccc(F)c1F)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C23H28F2N4O2/c1-22(2,31-11-14-4-3-5-17(24)18(14)25)21(28-12-26)29-19-15-6-13-7-16(19)10-23(8-13,9-15)20(27)30/h3-5,13,15-16,19H,6-11H2,1-2H3,(H2,27,30)(H,28,29)
InChIKeyMSQUGFKIJUYJKB-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.41
Rot. Bonds6

About 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87440740) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87440740
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1cccc(F)c1F)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C23H28F2N4O2/c1-22(2,31-11-14-4-3-5-17(24)18(14)25)21(28-12-26)29-19-15-6-13-7-16(19)10-23(8-13,9-15)20(27)30/h3-5,13,15-16,19H,6-11H2,1-2H3,(H2,27,30)(H,28,29)
InChIKeyMSQUGFKIJUYJKB-UHFFFAOYSA-N
XLogP3.41
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 87440740) is 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(C)(OCc1cccc(F)c1F)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is MSQUGFKIJUYJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-22(2,31-11-14-4-3-5-17(24)18(14)25)21(28-12-26)29-19-15-6-13-7-16(19)10-23(8-13,9-15)20(27)30/h3-5,13,15-16,19H,6-11H2,1-2H3,(H2,27,30)(H,28,29).
What are the key properties of 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 430.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).