N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide

C20H24Br2N2O3 — CID 4662383

IUPACN-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NN=Cc1cc(Br)c(O)c(Br)c1O)(C3)C2
InChIInChI=1S/C20H24Br2N2O3/c1-18-4-11-5-19(2,8-18)10-20(6-11,9-18)17(27)24-23-7-12-3-13(21)16(26)14(22)15(12)25/h3,7,11,25-26H,4-6,8-10H2,1-2H3,(H,24,27)
InChIKeyFNQGYRPFUFAGIT-UHFFFAOYSA-N
MW500.23 g/mol
LogP5.07
Rot. Bonds3

About N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide

N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 4662383) has the molecular formula C20H24Br2N2O3 and a molecular weight of 500.23 g/mol. Its IUPAC name is N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
PubChem CID4662383
Molecular FormulaC20H24Br2N2O3
Molecular Weight500.23 g/mol
Exact Mass498.02
IUPAC NameN-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NN=Cc1cc(Br)c(O)c(Br)c1O)(C3)C2
InChIInChI=1S/C20H24Br2N2O3/c1-18-4-11-5-19(2,8-18)10-20(6-11,9-18)17(27)24-23-7-12-3-13(21)16(26)14(22)15(12)25/h3,7,11,25-26H,4-6,8-10H2,1-2H3,(H,24,27)
InChIKeyFNQGYRPFUFAGIT-UHFFFAOYSA-N
XLogP5.07
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.23
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 136856659
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 136787223
N-[(4-hydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 171134360
N-[(E)-(2-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510524
3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide
CID 45022544
N-[(E)-(4-ethylphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510593
3,5-dimethyl-N-[(E)-(2-propoxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 110510634
(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 135708248
N-[(2-hydroxyphenyl)methylideneamino]-3-methyladamantane-1-carboxamide
CID 171137430
(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 135750429
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510580
3,5-dimethyl-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]adamantane-1-carboxamide
CID 46494984

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide (CID 4662383) is N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)NN=Cc1cc(Br)c(O)c(Br)c1O)(C3)C2.
What is the InChIKey of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is FNQGYRPFUFAGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N2O3/c1-18-4-11-5-19(2,8-18)10-20(6-11,9-18)17(27)24-23-7-12-3-13(21)16(26)14(22)15(12)25/h3,7,11,25-26H,4-6,8-10H2,1-2H3,(H,24,27).
What are the key properties of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide?
N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 500.23 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 4662383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).