1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea

C16H23IN2O — CID 40538203

IUPAC1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea
SMILESCC[C@H]1C[C@@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C
InChIInChI=1S/C16H23IN2O/c1-4-11-9-12(16(11,2)3)10-18-15(20)19-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,18,19,20)/t11-,12-/m0/s1
InChIKeyUIAJZRNLRIXGIP-RYUDHWBXSA-N
MW386.28 g/mol
LogP4.49
Rot. Bonds4

About 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea

1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea (PubChem CID 40538203) has the molecular formula C16H23IN2O and a molecular weight of 386.28 g/mol. Its IUPAC name is 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea
PubChem CID40538203
Molecular FormulaC16H23IN2O
Molecular Weight386.28 g/mol
Exact Mass386.09
IUPAC Name1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea
SMILESCC[C@H]1C[C@@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C
InChIInChI=1S/C16H23IN2O/c1-4-11-9-12(16(11,2)3)10-18-15(20)19-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,18,19,20)/t11-,12-/m0/s1
InChIKeyUIAJZRNLRIXGIP-RYUDHWBXSA-N
XLogP4.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea?
The IUPAC name of 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea (CID 40538203) is 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea?
The canonical SMILES for 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea is CC[C@H]1C[C@@H](CNC(=O)Nc2ccc(I)cc2)C1(C)C.
What is the InChIKey of 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea?
The InChIKey is UIAJZRNLRIXGIP-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23IN2O/c1-4-11-9-12(16(11,2)3)10-18-15(20)19-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,18,19,20)/t11-,12-/m0/s1.
What are the key properties of 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea?
1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea has a molecular weight of 386.28 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea is sourced from PubChem (CID 40538203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).