1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea

C18H23IN4O — CID 71028605

IUPAC1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCNc2ncccc2I)cc1
InChIInChI=1S/C18H23IN4O/c1-18(2,3)13-6-8-14(9-7-13)23-17(24)22-12-11-21-16-15(19)5-4-10-20-16/h4-10H,11-12H2,1-3H3,(H,20,21)(H2,22,23,24)
InChIKeyJEOQIKKYUJSFOC-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea

1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea (PubChem CID 71028605) has the molecular formula C18H23IN4O and a molecular weight of 438.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea
PubChem CID71028605
Molecular FormulaC18H23IN4O
Molecular Weight438.31 g/mol
Exact Mass438.09
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCNc2ncccc2I)cc1
InChIInChI=1S/C18H23IN4O/c1-18(2,3)13-6-8-14(9-7-13)23-17(24)22-12-11-21-16-15(19)5-4-10-20-16/h4-10H,11-12H2,1-3H3,(H,20,21)(H2,22,23,24)
InChIKeyJEOQIKKYUJSFOC-UHFFFAOYSA-N
XLogP4.22
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
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1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122289294
2-hydroxy-3-[(3-iodo-2-pyridinyl)amino]-2-methylpropanoic acid
CID 122060951
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
N-[2-[(4-tert-butylphenyl)carbamoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121063298
1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea
CID 91813349
1-[3-[(3-amino-2-pyridinyl)amino]propyl]-3-phenylurea
CID 82331183
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]formamide
CID 108884840
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea (CID 71028605) is 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea is CC(C)(C)c1ccc(NC(=O)NCCNc2ncccc2I)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea?
The InChIKey is JEOQIKKYUJSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN4O/c1-18(2,3)13-6-8-14(9-7-13)23-17(24)22-12-11-21-16-15(19)5-4-10-20-16/h4-10H,11-12H2,1-3H3,(H,20,21)(H2,22,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea has a molecular weight of 438.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[(3-iodo-2-pyridinyl)amino]ethyl]urea is sourced from PubChem (CID 71028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).