1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea

C22H40ClN3O — CID 58457570

IUPAC1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C22H40ClN3O/c1-15(2)20(25-21(27)24-16(3)4)13-26-12-11-19(22(5,6)14-26)17-7-9-18(23)10-8-17/h7,15-16,18-20H,8-14H2,1-6H3,(H2,24,25,27)/t18?,19?,20-/m0/s1
InChIKeyFFLYIFXLSULDPL-MHJFOBGBSA-N
MW398.04 g/mol
LogP4.78
Rot. Bonds6

About 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea

1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea (PubChem CID 58457570) has the molecular formula C22H40ClN3O and a molecular weight of 398.04 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea
PubChem CID58457570
Molecular FormulaC22H40ClN3O
Molecular Weight398.04 g/mol
Exact Mass397.29
IUPAC Name1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C22H40ClN3O/c1-15(2)20(25-21(27)24-16(3)4)13-26-12-11-19(22(5,6)14-26)17-7-9-18(23)10-8-17/h7,15-16,18-20H,8-14H2,1-6H3,(H2,24,25,27)/t18?,19?,20-/m0/s1
InChIKeyFFLYIFXLSULDPL-MHJFOBGBSA-N
XLogP4.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 54.78
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-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea (CID 58457570) is 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea?
The InChIKey is FFLYIFXLSULDPL-MHJFOBGBSA-N. The full InChI is InChI=1S/C22H40ClN3O/c1-15(2)20(25-21(27)24-16(3)4)13-26-12-11-19(22(5,6)14-26)17-7-9-18(23)10-8-17/h7,15-16,18-20H,8-14H2,1-6H3,(H2,24,25,27)/t18?,19?,20-/m0/s1.
What are the key properties of 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea?
1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea has a molecular weight of 398.04 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 58457570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).