1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

C22H19BrClN3O2 — CID 5233343

IUPAC1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C22H19BrClN3O2/c1-15-4-2-3-5-20(15)26-22(28)27-25-13-17-8-11-21(19(23)12-17)29-14-16-6-9-18(24)10-7-16/h2-13H,14H2,1H3,(H2,26,27,28)
InChIKeyWAWDAPMNNRJUAJ-UHFFFAOYSA-N
MW472.77 g/mol
LogP6.15
Rot. Bonds6

About 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5233343) has the molecular formula C22H19BrClN3O2 and a molecular weight of 472.77 g/mol. Its IUPAC name is 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5233343
Molecular FormulaC22H19BrClN3O2
Molecular Weight472.77 g/mol
Exact Mass471.03
IUPAC Name1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C22H19BrClN3O2/c1-15-4-2-3-5-20(15)26-22(28)27-25-13-17-8-11-21(19(23)12-17)29-14-16-6-9-18(24)10-7-16/h2-13H,14H2,1H3,(H2,26,27,28)
InChIKeyWAWDAPMNNRJUAJ-UHFFFAOYSA-N
XLogP6.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5420635
N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3257710
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3636261
1-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136822085
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926819
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 5233343) is 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is WAWDAPMNNRJUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O2/c1-15-4-2-3-5-20(15)26-22(28)27-25-13-17-8-11-21(19(23)12-17)29-14-16-6-9-18(24)10-7-16/h2-13H,14H2,1H3,(H2,26,27,28).
What are the key properties of 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 472.77 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5233343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).