1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea

C26H22IN3O2 — CID 3636261

IUPAC1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc3ccccc3c2)c(I)c1
InChIInChI=1S/C26H22IN3O2/c1-18-6-2-5-9-24(18)29-26(31)30-28-16-19-11-13-25(23(27)15-19)32-17-20-10-12-21-7-3-4-8-22(21)14-20/h2-16H,17H2,1H3,(H2,29,30,31)
InChIKeyGHGRXLHSXAFUBR-UHFFFAOYSA-N
MW535.39 g/mol
LogP6.49
Rot. Bonds6

About 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3636261) has the molecular formula C26H22IN3O2 and a molecular weight of 535.39 g/mol. Its IUPAC name is 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3636261
Molecular FormulaC26H22IN3O2
Molecular Weight535.39 g/mol
Exact Mass535.08
IUPAC Name1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc3ccccc3c2)c(I)c1
InChIInChI=1S/C26H22IN3O2/c1-18-6-2-5-9-24(18)29-26(31)30-28-16-19-11-13-25(23(27)15-19)32-17-20-10-12-21-7-3-4-8-22(21)14-20/h2-16H,17H2,1H3,(H2,29,30,31)
InChIKeyGHGRXLHSXAFUBR-UHFFFAOYSA-N
XLogP6.49
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126017232
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 4020474
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874
4-chloro-N-[(Z)-[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126198104
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5222032
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5240858
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027

Frequently Asked Questions

What is the IUPAC name of 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 3636261) is 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc3ccccc3c2)c(I)c1.
What is the InChIKey of 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is GHGRXLHSXAFUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IN3O2/c1-18-6-2-5-9-24(18)29-26(31)30-28-16-19-11-13-25(23(27)15-19)32-17-20-10-12-21-7-3-4-8-22(21)14-20/h2-16H,17H2,1H3,(H2,29,30,31).
What are the key properties of 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 535.39 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3636261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).