4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide

C27H37N5O — CID 87440702

IUPAC4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCCC(c2ccccc2)C1
InChIInChI=1S/C27H37N5O/c1-26(2,32-10-6-9-20(16-32)19-7-4-3-5-8-19)25(30-17-28)31-23-21-11-18-12-22(23)15-27(13-18,14-21)24(29)33/h3-5,7-8,18,20-23H,6,9-16H2,1-2H3,(H2,29,33)(H,30,31)
InChIKeyMEHSCOWRRVLXLO-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.79
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide (PubChem CID 87440702) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide
PubChem CID87440702
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCCC(c2ccccc2)C1
InChIInChI=1S/C27H37N5O/c1-26(2,32-10-6-9-20(16-32)19-7-4-3-5-8-19)25(30-17-28)31-23-21-11-18-12-22(23)15-27(13-18,14-21)24(29)33/h3-5,7-8,18,20-23H,6,9-16H2,1-2H3,(H2,29,33)(H,30,31)
InChIKeyMEHSCOWRRVLXLO-UHFFFAOYSA-N
XLogP3.79
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.79
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-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide (CID 87440702) is 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCCC(c2ccccc2)C1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The InChIKey is MEHSCOWRRVLXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-26(2,32-10-6-9-20(16-32)19-7-4-3-5-8-19)25(30-17-28)31-23-21-11-18-12-22(23)15-27(13-18,14-21)24(29)33/h3-5,7-8,18,20-23H,6,9-16H2,1-2H3,(H2,29,33)(H,30,31).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).