3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide

C25H36N2O2 — CID 46494984

IUPAC3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide
SMILESCC(C)CCOc1ccc(/C=N/NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C25H36N2O2/c1-18(2)9-10-29-21-7-5-19(6-8-21)14-26-27-22(28)25-13-20-11-23(3,16-25)15-24(4,12-20)17-25/h5-8,14,18,20H,9-13,15-17H2,1-4H3,(H,27,28)/b26-14+
InChIKeyPLCAEHTVDPIQCS-VULFUBBASA-N
MW396.58 g/mol
LogP5.56
Rot. Bonds7

About 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide

3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide (PubChem CID 46494984) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide
PubChem CID46494984
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide
SMILESCC(C)CCOc1ccc(/C=N/NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C25H36N2O2/c1-18(2)9-10-29-21-7-5-19(6-8-21)14-26-27-22(28)25-13-20-11-23(3,16-25)15-24(4,12-20)17-25/h5-8,14,18,20H,9-13,15-17H2,1-4H3,(H,27,28)/b26-14+
InChIKeyPLCAEHTVDPIQCS-VULFUBBASA-N
XLogP5.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]adamantane-1-carboxamide
CID 110510606
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 6390033
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4927373
N-[(4-chlorophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927381
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2124343
(3R,5R)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 136856659
3-hydroxy-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6902774
(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 135708248
2-bromo-N-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 7784387
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
4-(diethylamino)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 2329144
2-(2-fluorophenoxy)-N-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 7958128

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide (CID 46494984) is 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide is CC(C)CCOc1ccc(/C=N/NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cc1.
What is the InChIKey of 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide?
The InChIKey is PLCAEHTVDPIQCS-VULFUBBASA-N. The full InChI is InChI=1S/C25H36N2O2/c1-18(2)9-10-29-21-7-5-19(6-8-21)14-26-27-22(28)25-13-20-11-23(3,16-25)15-24(4,12-20)17-25/h5-8,14,18,20H,9-13,15-17H2,1-4H3,(H,27,28)/b26-14+.
What are the key properties of 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide?
3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 46494984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).