1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C17H30N2O3 — CID 84593940

IUPAC1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCC1(CC)C(NC(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C1OC
InChIInChI=1S/C17H30N2O3/c1-5-17(6-2)14(11(3)15(17)22-4)19-16(21)18-13-8-7-12(9-13)10-20/h7-8,11-15,20H,5-6,9-10H2,1-4H3,(H2,18,19,21)/t11?,12-,13+,14?,15?/m0/s1
InChIKeyQBPBYVSWRWGYIR-DSBVKLNQSA-N
MW310.44 g/mol
LogP2.06
Rot. Bonds6

About 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 84593940) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID84593940
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCC1(CC)C(NC(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C1OC
InChIInChI=1S/C17H30N2O3/c1-5-17(6-2)14(11(3)15(17)22-4)19-16(21)18-13-8-7-12(9-13)10-20/h7-8,11-15,20H,5-6,9-10H2,1-4H3,(H2,18,19,21)/t11?,12-,13+,14?,15?/m0/s1
InChIKeyQBPBYVSWRWGYIR-DSBVKLNQSA-N
XLogP2.06
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 84593940) is 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CCC1(CC)C(NC(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C1OC.
What is the InChIKey of 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is QBPBYVSWRWGYIR-DSBVKLNQSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-17(6-2)14(11(3)15(17)22-4)19-16(21)18-13-8-7-12(9-13)10-20/h7-8,11-15,20H,5-6,9-10H2,1-4H3,(H2,18,19,21)/t11?,12-,13+,14?,15?/m0/s1.
What are the key properties of 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 310.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 84593940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).