1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea

C19H23IN2O3 — CID 163905126

IUPAC1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)I)ccc2OCCO)cc1
InChIInChI=1S/C19H23IN2O3/c1-13-4-7-15(8-5-13)21-18(24)22-16-12-14(19(2,3)20)6-9-17(16)25-11-10-23/h4-9,12,23H,10-11H2,1-3H3,(H2,21,22,24)
InChIKeyQNGMTWQBJBUWNJ-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea

1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 163905126) has the molecular formula C19H23IN2O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID163905126
Molecular FormulaC19H23IN2O3
Molecular Weight454.31 g/mol
Exact Mass454.08
IUPAC Name1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)I)ccc2OCCO)cc1
InChIInChI=1S/C19H23IN2O3/c1-13-4-7-15(8-5-13)21-18(24)22-16-12-14(19(2,3)20)6-9-17(16)25-11-10-23/h4-9,12,23H,10-11H2,1-3H3,(H2,21,22,24)
InChIKeyQNGMTWQBJBUWNJ-UHFFFAOYSA-N
XLogP4.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
CID 90457617
1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
CID 143593570
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
1-(5-tert-butyl-2-methoxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 17298469
1-[2-(cyanomethoxy)phenyl]-3-(4-methylphenyl)urea
CID 43437768
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea (CID 163905126) is 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C(C)(C)I)ccc2OCCO)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is QNGMTWQBJBUWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O3/c1-13-4-7-15(8-5-13)21-18(24)22-16-12-14(19(2,3)20)6-9-17(16)25-11-10-23/h4-9,12,23H,10-11H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea?
1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 454.31 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 163905126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).