1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea

C16H28N4O2 — CID 95930538

IUPAC1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
SMILESCO[C@@]1(C)C[C@@H](NC(=O)NCCCn2ccnc2C)C1(C)C
InChIInChI=1S/C16H28N4O2/c1-12-17-8-10-20(12)9-6-7-18-14(21)19-13-11-16(4,22-5)15(13,2)3/h8,10,13H,6-7,9,11H2,1-5H3,(H2,18,19,21)/t13-,16+/m1/s1
InChIKeyUQKSSMGXKXGBBX-CJNGLKHVSA-N
MW308.43 g/mol
LogP2.08
Rot. Bonds6

About 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea

1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea (PubChem CID 95930538) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
PubChem CID95930538
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
SMILESCO[C@@]1(C)C[C@@H](NC(=O)NCCCn2ccnc2C)C1(C)C
InChIInChI=1S/C16H28N4O2/c1-12-17-8-10-20(12)9-6-7-18-14(21)19-13-11-16(4,22-5)15(13,2)3/h8,10,13H,6-7,9,11H2,1-5H3,(H2,18,19,21)/t13-,16+/m1/s1
InChIKeyUQKSSMGXKXGBBX-CJNGLKHVSA-N
XLogP2.08
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea (CID 95930538) is 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea is CO[C@@]1(C)C[C@@H](NC(=O)NCCCn2ccnc2C)C1(C)C.
What is the InChIKey of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea?
The InChIKey is UQKSSMGXKXGBBX-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-17-8-10-20(12)9-6-7-18-14(21)19-13-11-16(4,22-5)15(13,2)3/h8,10,13H,6-7,9,11H2,1-5H3,(H2,18,19,21)/t13-,16+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea?
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea has a molecular weight of 308.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 95930538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).