1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide

C26H26Br2N4O2 — CID 170444825

IUPAC1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)C12CC3CC(C1)CC(C(=O)N/N=C/c1ccc(Br)cc1)(C3)C2
InChIInChI=1S/C26H26Br2N4O2/c27-21-5-1-17(2-6-21)14-29-31-23(33)25-10-19-9-20(11-25)13-26(12-19,16-25)24(34)32-30-15-18-3-7-22(28)8-4-18/h1-8,14-15,19-20H,9-13,16H2,(H,31,33)(H,32,34)/b29-14+,30-15+
InChIKeyCSJOVBAQKQTMDP-VMTVTTGYSA-N
MW586.33 g/mol
LogP5.40
Rot. Bonds6

About 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide

1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide (PubChem CID 170444825) has the molecular formula C26H26Br2N4O2 and a molecular weight of 586.33 g/mol. Its IUPAC name is 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide
PubChem CID170444825
Molecular FormulaC26H26Br2N4O2
Molecular Weight586.33 g/mol
Exact Mass584.04
IUPAC Name1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)C12CC3CC(C1)CC(C(=O)N/N=C/c1ccc(Br)cc1)(C3)C2
InChIInChI=1S/C26H26Br2N4O2/c27-21-5-1-17(2-6-21)14-29-31-23(33)25-10-19-9-20(11-25)13-26(12-19,16-25)24(34)32-30-15-18-3-7-22(28)8-4-18/h1-8,14-15,19-20H,9-13,16H2,(H,31,33)(H,32,34)/b29-14+,30-15+
InChIKeyCSJOVBAQKQTMDP-VMTVTTGYSA-N
XLogP5.40
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.33
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 135559036
(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
N-[(2-hydroxyphenyl)methylideneamino]-3-methyladamantane-1-carboxamide
CID 171137430
N-[(4-hydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 171134360
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
N-[(Z)-(4-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5394876
N-[(E)-(4-ethylphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510593
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[(4-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 922325
3,5-dimethyl-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]adamantane-1-carboxamide
CID 110510606
(5R,7S)-3-cyclopentyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]adamantane-1-carboxamide
CID 177490719

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide (CID 170444825) is 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide is O=C(N/N=C/c1ccc(Br)cc1)C12CC3CC(C1)CC(C(=O)N/N=C/c1ccc(Br)cc1)(C3)C2.
What is the InChIKey of 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide?
The InChIKey is CSJOVBAQKQTMDP-VMTVTTGYSA-N. The full InChI is InChI=1S/C26H26Br2N4O2/c27-21-5-1-17(2-6-21)14-29-31-23(33)25-10-19-9-20(11-25)13-26(12-19,16-25)24(34)32-30-15-18-3-7-22(28)8-4-18/h1-8,14-15,19-20H,9-13,16H2,(H,31,33)(H,32,34)/b29-14+,30-15+.
What are the key properties of 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide?
1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide has a molecular weight of 586.33 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide is sourced from PubChem (CID 170444825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).