N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide

C25H22BrCl2N3O3 — CID 126159543

IUPACN-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide
SMILESO=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C\c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H22BrCl2N3O3/c26-19-8-10-20(11-9-19)30-24(32)5-2-6-25(33)31-29-15-17-3-1-4-21(13-17)34-16-18-7-12-22(27)23(28)14-18/h1,3-4,7-15H,2,5-6,16H2,(H,30,32)(H,31,33)/b29-15-
InChIKeyMJWQEKJGPYFSNI-FDVSRXAVSA-N
MW563.28 g/mol
LogP6.59
Rot. Bonds10

About N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide

N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide (PubChem CID 126159543) has the molecular formula C25H22BrCl2N3O3 and a molecular weight of 563.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide
PubChem CID126159543
Molecular FormulaC25H22BrCl2N3O3
Molecular Weight563.28 g/mol
Exact Mass561.02
IUPAC NameN-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide
SMILESO=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C\c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H22BrCl2N3O3/c26-19-8-10-20(11-9-19)30-24(32)5-2-6-25(33)31-29-15-17-3-1-4-21(13-17)34-16-18-7-12-22(27)23(28)14-18/h1,3-4,7-15H,2,5-6,16H2,(H,30,32)(H,31,33)/b29-15-
InChIKeyMJWQEKJGPYFSNI-FDVSRXAVSA-N
XLogP6.59
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.28
LogP ≤ 56.59
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-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174
N'-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)pentanediamide
CID 126170329
[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
2-(4-bromophenyl)-N-[(Z)-[3-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98050626
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 126375359
(NE)-N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42233568
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143842
4-bromo-N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3685682
N-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N-(4-bromophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pentanediamide
CID 136734104

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide (CID 126159543) is N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide is O=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C\c1cccc(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide?
The InChIKey is MJWQEKJGPYFSNI-FDVSRXAVSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O3/c26-19-8-10-20(11-9-19)30-24(32)5-2-6-25(33)31-29-15-17-3-1-4-21(13-17)34-16-18-7-12-22(27)23(28)14-18/h1,3-4,7-15H,2,5-6,16H2,(H,30,32)(H,31,33)/b29-15-.
What are the key properties of N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide?
N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide has a molecular weight of 563.28 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pentanediamide is sourced from PubChem (CID 126159543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).