1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea

C23H42ClN3O — CID 58457522

IUPAC1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NC(C)(C)C
InChIInChI=1S/C23H42ClN3O/c1-16(2)20(25-21(28)26-22(3,4)5)14-27-13-12-19(23(6,7)15-27)17-8-10-18(24)11-9-17/h8,16,18-20H,9-15H2,1-7H3,(H2,25,26,28)/t18?,19?,20-/m0/s1
InChIKeyMDDYLEPFYVFIQP-MHJFOBGBSA-N
MW412.06 g/mol
LogP5.17
Rot. Bonds5

About 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea

1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea (PubChem CID 58457522) has the molecular formula C23H42ClN3O and a molecular weight of 412.06 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea
PubChem CID58457522
Molecular FormulaC23H42ClN3O
Molecular Weight412.06 g/mol
Exact Mass411.30
IUPAC Name1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NC(C)(C)C
InChIInChI=1S/C23H42ClN3O/c1-16(2)20(25-21(28)26-22(3,4)5)14-27-13-12-19(23(6,7)15-27)17-8-10-18(24)11-9-17/h8,16,18-20H,9-15H2,1-7H3,(H2,25,26,28)/t18?,19?,20-/m0/s1
InChIKeyMDDYLEPFYVFIQP-MHJFOBGBSA-N
XLogP5.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.06
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea (CID 58457522) is 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea?
The InChIKey is MDDYLEPFYVFIQP-MHJFOBGBSA-N. The full InChI is InChI=1S/C23H42ClN3O/c1-16(2)20(25-21(28)26-22(3,4)5)14-27-13-12-19(23(6,7)15-27)17-8-10-18(24)11-9-17/h8,16,18-20H,9-15H2,1-7H3,(H2,25,26,28)/t18?,19?,20-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea?
1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea has a molecular weight of 412.06 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea is sourced from PubChem (CID 58457522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).