1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea

C21H24Br2N4O3 — CID 6875439

IUPAC1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
SMILESCC(C)Oc1ccc(Br)cc1/C=N\NC(=O)N/N=C/c1cc(Br)ccc1OC(C)C
InChIInChI=1S/C21H24Br2N4O3/c1-13(2)29-19-7-5-17(22)9-15(19)11-24-26-21(28)27-25-12-16-10-18(23)6-8-20(16)30-14(3)4/h5-14H,1-4H3,(H2,26,27,28)/b24-11-,25-12+
InChIKeyYXCCOAFLNXGUQA-PPPTVUPGSA-N
MW540.26 g/mol
LogP5.45
Rot. Bonds8

About 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea

1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea (PubChem CID 6875439) has the molecular formula C21H24Br2N4O3 and a molecular weight of 540.26 g/mol. Its IUPAC name is 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
PubChem CID6875439
Molecular FormulaC21H24Br2N4O3
Molecular Weight540.26 g/mol
Exact Mass538.02
IUPAC Name1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
SMILESCC(C)Oc1ccc(Br)cc1/C=N\NC(=O)N/N=C/c1cc(Br)ccc1OC(C)C
InChIInChI=1S/C21H24Br2N4O3/c1-13(2)29-19-7-5-17(22)9-15(19)11-24-26-21(28)27-25-12-16-10-18(23)6-8-20(16)30-14(3)4/h5-14H,1-4H3,(H2,26,27,28)/b24-11-,25-12+
InChIKeyYXCCOAFLNXGUQA-PPPTVUPGSA-N
XLogP5.45
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea with MolForge

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Related Compounds

N'-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4665681
N-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657844
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
N-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 4309026
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
5-bromo-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-propan-2-yloxybenzamide
CID 135957632
5-bromo-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-propan-2-yloxybenzamide
CID 136843572
1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 126027268
4-amino-N-[(Z)-[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]benzamide
CID 9070685
N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169137
5-bromo-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-propan-2-yloxybenzamide
CID 136843558
N,N'-bis[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 5334919

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea (CID 6875439) is 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea is CC(C)Oc1ccc(Br)cc1/C=N\NC(=O)N/N=C/c1cc(Br)ccc1OC(C)C.
What is the InChIKey of 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea?
The InChIKey is YXCCOAFLNXGUQA-PPPTVUPGSA-N. The full InChI is InChI=1S/C21H24Br2N4O3/c1-13(2)29-19-7-5-17(22)9-15(19)11-24-26-21(28)27-25-12-16-10-18(23)6-8-20(16)30-14(3)4/h5-14H,1-4H3,(H2,26,27,28)/b24-11-,25-12+.
What are the key properties of 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea?
1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea has a molecular weight of 540.26 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea is sourced from PubChem (CID 6875439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).