4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide

C28H28BrN3O3 — CID 3698670

IUPAC4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2ccccc2Br)cc1)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C28H28BrN3O3/c1-19(21-14-16-24(17-15-21)30-27(33)22-6-2-3-7-22)31-32-28(34)23-12-10-20(11-13-23)18-35-26-9-5-4-8-25(26)29/h4-5,8-17,22H,2-3,6-7,18H2,1H3,(H,30,33)(H,32,34)
InChIKeyZTVCGMYGNNHFCC-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.31
Rot. Bonds8

About 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide

4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide (PubChem CID 3698670) has the molecular formula C28H28BrN3O3 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide
PubChem CID3698670
Molecular FormulaC28H28BrN3O3
Molecular Weight534.45 g/mol
Exact Mass533.13
IUPAC Name4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2ccccc2Br)cc1)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C28H28BrN3O3/c1-19(21-14-16-24(17-15-21)30-27(33)22-6-2-3-7-22)31-32-28(34)23-12-10-20(11-13-23)18-35-26-9-5-4-8-25(26)29/h4-5,8-17,22H,2-3,6-7,18H2,1H3,(H,30,33)(H,32,34)
InChIKeyZTVCGMYGNNHFCC-UHFFFAOYSA-N
XLogP6.31
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.31
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

1-N,4-N-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzene-1,4-dicarboxamide
CID 3422993
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-ethoxybenzamide
CID 6390821
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide
CID 4177101
4-(cyclohexanecarbonylamino)-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 4510434
N-[1-(4-bromophenyl)ethylideneamino]-4-(cyclopropanecarbonylamino)benzamide
CID 4507337
4-tert-butyl-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4250285
4-chloro-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4047404
5-bromo-N-[(E)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 27526972
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-methoxybenzamide
CID 3473892
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-2-fluorobenzamide
CID 1358379
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-5-methylfuran-2-carboxamide
CID 6104426
N,N'-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]butanediamide
CID 3344683

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide (CID 3698670) is 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(COc2ccccc2Br)cc1)c1ccc(NC(=O)C2CCCC2)cc1.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide?
The InChIKey is ZTVCGMYGNNHFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O3/c1-19(21-14-16-24(17-15-21)30-27(33)22-6-2-3-7-22)31-32-28(34)23-12-10-20(11-13-23)18-35-26-9-5-4-8-25(26)29/h4-5,8-17,22H,2-3,6-7,18H2,1H3,(H,30,33)(H,32,34).
What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide?
4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide has a molecular weight of 534.45 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-N-[1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 3698670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).