N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide

C26H22BrN3O2 — CID 4997402

IUPACN'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
SMILESO=C(CCCC(=O)Nc1cccc(Br)c1)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H22BrN3O2/c27-20-9-5-10-21(16-20)29-25(31)13-6-14-26(32)30-28-17-24-22-11-3-1-7-18(22)15-19-8-2-4-12-23(19)24/h1-5,7-12,15-17H,6,13-14H2,(H,29,31)(H,30,32)
InChIKeyOVFFHKLUPFBXNC-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.01
Rot. Bonds7

About N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide

N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide (PubChem CID 4997402) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
PubChem CID4997402
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC NameN'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
SMILESO=C(CCCC(=O)Nc1cccc(Br)c1)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H22BrN3O2/c27-20-9-5-10-21(16-20)29-25(31)13-6-14-26(32)30-28-17-24-22-11-3-1-7-18(22)15-19-8-2-4-12-23(19)24/h1-5,7-12,15-17H,6,13-14H2,(H,29,31)(H,30,32)
InChIKeyOVFFHKLUPFBXNC-UHFFFAOYSA-N
XLogP6.01
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.01
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide
CID 609050
N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5029379
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3269518
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759
N-(3-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 126166086
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
CID 6874211
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
N-(3-bromophenyl)heptanamide
CID 4596383
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078

Frequently Asked Questions

What is the IUPAC name of N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide?
The IUPAC name of N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide (CID 4997402) is N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide.
What is the SMILES notation for N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide?
The canonical SMILES for N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide is O=C(CCCC(=O)Nc1cccc(Br)c1)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide?
The InChIKey is OVFFHKLUPFBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c27-20-9-5-10-21(16-20)29-25(31)13-6-14-26(32)30-28-17-24-22-11-3-1-7-18(22)15-19-8-2-4-12-23(19)24/h1-5,7-12,15-17H,6,13-14H2,(H,29,31)(H,30,32).
What are the key properties of N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide?
N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide has a molecular weight of 488.39 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide is sourced from PubChem (CID 4997402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).