N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide

C24H24BrN3O2 — CID 6899054

IUPACN-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide
SMILESO=C(N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)c1ccccc1Br
InChIInChI=1S/C24H24BrN3O2/c25-22-9-5-4-8-21(22)24(29)27-26-17-20-11-10-19(16-18-6-2-1-3-7-18)23(20)28-12-14-30-15-13-28/h1-9,16-17H,10-15H2,(H,27,29)/b19-16-,26-17+
InChIKeyMOMZXAQNNHYUOV-HRDZTEILSA-N
MW466.38 g/mol
LogP4.63
Rot. Bonds5

About N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide

N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide (PubChem CID 6899054) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide
PubChem CID6899054
Molecular FormulaC24H24BrN3O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC NameN-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide
SMILESO=C(N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)c1ccccc1Br
InChIInChI=1S/C24H24BrN3O2/c25-22-9-5-4-8-21(22)24(29)27-26-17-20-11-10-19(16-18-6-2-1-3-7-18)23(20)28-12-14-30-15-13-28/h1-9,16-17H,10-15H2,(H,27,29)/b19-16-,26-17+
InChIKeyMOMZXAQNNHYUOV-HRDZTEILSA-N
XLogP4.63
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide?
The IUPAC name of N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide (CID 6899054) is N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide.
What is the SMILES notation for N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide?
The canonical SMILES for N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide is O=C(N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)c1ccccc1Br.
What is the InChIKey of N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide?
The InChIKey is MOMZXAQNNHYUOV-HRDZTEILSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c25-22-9-5-4-8-21(22)24(29)27-26-17-20-11-10-19(16-18-6-2-1-3-7-18)23(20)28-12-14-30-15-13-28/h1-9,16-17H,10-15H2,(H,27,29)/b19-16-,26-17+.
What are the key properties of N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide?
N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide has a molecular weight of 466.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-2-bromobenzamide is sourced from PubChem (CID 6899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).