1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea

C17H16Br2N4O3 — CID 5334969

IUPAC1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
SMILESCOc1ccc(Br)c(/C=N/NC(=O)N/N=C/c2cc(OC)ccc2Br)c1
InChIInChI=1S/C17H16Br2N4O3/c1-25-13-3-5-15(18)11(7-13)9-20-22-17(24)23-21-10-12-8-14(26-2)4-6-16(12)19/h3-10H,1-2H3,(H2,22,23,24)/b20-9+,21-10+
InChIKeyQFTGIVMMTBMBGZ-VDEHPEQNSA-N
MW484.15 g/mol
LogP3.90
Rot. Bonds6

About 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea

1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea (PubChem CID 5334969) has the molecular formula C17H16Br2N4O3 and a molecular weight of 484.15 g/mol. Its IUPAC name is 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
PubChem CID5334969
Molecular FormulaC17H16Br2N4O3
Molecular Weight484.15 g/mol
Exact Mass481.96
IUPAC Name1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
SMILESCOc1ccc(Br)c(/C=N/NC(=O)N/N=C/c2cc(OC)ccc2Br)c1
InChIInChI=1S/C17H16Br2N4O3/c1-25-13-3-5-15(18)11(7-13)9-20-22-17(24)23-21-10-12-8-14(26-2)4-6-16(12)19/h3-10H,1-2H3,(H2,22,23,24)/b20-9+,21-10+
InChIKeyQFTGIVMMTBMBGZ-VDEHPEQNSA-N
XLogP3.90
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.15
LogP ≤ 53.90
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'}

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 1369435
2-N,5-N-bis[(2-bromo-5-methoxyphenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4583740
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 44507388
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]methanamine
CID 143158579
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]octadecanamide
CID 124632237
N-[2-[(2E)-2-[(2-bromo-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 51061390
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
CID 168532899
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 6002261
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 4068820

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea (CID 5334969) is 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea is COc1ccc(Br)c(/C=N/NC(=O)N/N=C/c2cc(OC)ccc2Br)c1.
What is the InChIKey of 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea?
The InChIKey is QFTGIVMMTBMBGZ-VDEHPEQNSA-N. The full InChI is InChI=1S/C17H16Br2N4O3/c1-25-13-3-5-15(18)11(7-13)9-20-22-17(24)23-21-10-12-8-14(26-2)4-6-16(12)19/h3-10H,1-2H3,(H2,22,23,24)/b20-9+,21-10+.
What are the key properties of 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea?
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea has a molecular weight of 484.15 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 5334969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).