N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide

C16H20BrN3O2 — CID 21211606

IUPACN'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
SMILESO=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C16H20BrN3O2/c17-13-6-4-5-12(9-13)11-18-20-16(22)10-15(21)19-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,19,21)(H,20,22)/b18-11+
InChIKeyXQELQWGGPVGXMY-WOJGMQOQSA-N
MW366.26 g/mol
LogP2.74
Rot. Bonds5

About N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide

N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide (PubChem CID 21211606) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
PubChem CID21211606
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC NameN'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
SMILESO=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C16H20BrN3O2/c17-13-6-4-5-12(9-13)11-18-20-16(22)10-15(21)19-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,19,21)(H,20,22)/b18-11+
InChIKeyXQELQWGGPVGXMY-WOJGMQOQSA-N
XLogP2.74
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N'-[(E)-(3-chlorophenyl)methylideneamino]-N-cyclohexylpropanediamide
CID 21211605
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexyloxamide
CID 94844326
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
N-[(E)-(3-bromophenyl)methylideneamino]-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 124553692
N-cyclohexyl-N'-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 3829252
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335
N-[(Z)-(3-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5414194
N-(2-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]propanediamide
CID 3981811
2-(3-bromophenyl)-N-cyclopentylacetamide
CID 62605138

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide?
The IUPAC name of N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide (CID 21211606) is N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide.
What is the SMILES notation for N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide?
The canonical SMILES for N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide is O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc(Br)c1.
What is the InChIKey of N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide?
The InChIKey is XQELQWGGPVGXMY-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c17-13-6-4-5-12(9-13)11-18-20-16(22)10-15(21)19-14-7-2-1-3-8-14/h4-6,9,11,14H,1-3,7-8,10H2,(H,19,21)(H,20,22)/b18-11+.
What are the key properties of N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide?
N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide has a molecular weight of 366.26 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide is sourced from PubChem (CID 21211606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).