1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea

C18H20BrN3O3 — CID 126027268

IUPAC1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
SMILESCOc1cccc(/C=N/NC(=O)Nc2cccc(Br)c2)c1OC(C)C
InChIInChI=1S/C18H20BrN3O3/c1-12(2)25-17-13(6-4-9-16(17)24-3)11-20-22-18(23)21-15-8-5-7-14(19)10-15/h4-12H,1-3H3,(H2,21,22,23)/b20-11+
InChIKeySBLWXCZDQMBWCR-RGVLZGJSSA-N
MW406.28 g/mol
LogP4.40
Rot. Bonds6

About 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea

1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea (PubChem CID 126027268) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
PubChem CID126027268
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
SMILESCOc1cccc(/C=N/NC(=O)Nc2cccc(Br)c2)c1OC(C)C
InChIInChI=1S/C18H20BrN3O3/c1-12(2)25-17-13(6-4-9-16(17)24-3)11-20-22-18(23)21-15-8-5-7-14(19)10-15/h4-12H,1-3H3,(H2,21,22,23)/b20-11+
InChIKeySBLWXCZDQMBWCR-RGVLZGJSSA-N
XLogP4.40
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.40
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-(2,3-dimethylphenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 126027428
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110533512
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
1-(4-chlorophenyl)-3-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]urea
CID 110536875
5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376372
1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 6875439
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 9015602
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 126017775
1-(3-chlorophenyl)-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]urea
CID 110534842
N-(3-bromophenyl)-2-(difluoromethoxy)-3-methoxybenzamide
CID 51148287
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea (CID 126027268) is 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea is COc1cccc(/C=N/NC(=O)Nc2cccc(Br)c2)c1OC(C)C.
What is the InChIKey of 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea?
The InChIKey is SBLWXCZDQMBWCR-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-12(2)25-17-13(6-4-9-16(17)24-3)11-20-22-18(23)21-15-8-5-7-14(19)10-15/h4-12H,1-3H3,(H2,21,22,23)/b20-11+.
What are the key properties of 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea?
1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea has a molecular weight of 406.28 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea is sourced from PubChem (CID 126027268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).