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

C23H29FN4O2 — CID 87440713

IUPAC4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1cccc(F)c1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C23H29FN4O2/c1-22(2,30-12-14-4-3-5-18(24)8-14)21(27-13-25)28-19-16-6-15-7-17(19)11-23(9-15,10-16)20(26)29/h3-5,8,15-17,19H,6-7,9-12H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeySNCZCRNRTNHUPI-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.27
Rot. Bonds6

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

4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87440713) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87440713
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1cccc(F)c1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C23H29FN4O2/c1-22(2,30-12-14-4-3-5-18(24)8-14)21(27-13-25)28-19-16-6-15-7-17(19)11-23(9-15,10-16)20(26)29/h3-5,8,15-17,19H,6-7,9-12H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeySNCZCRNRTNHUPI-UHFFFAOYSA-N
XLogP3.27
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.27
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-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 87440713) is 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(C)(OCc1cccc(F)c1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is SNCZCRNRTNHUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-22(2,30-12-14-4-3-5-18(24)8-14)21(27-13-25)28-19-16-6-15-7-17(19)11-23(9-15,10-16)20(26)29/h3-5,8,15-17,19H,6-7,9-12H2,1-2H3,(H2,26,29)(H,27,28).
What are the key properties of 4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.27, 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-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).