1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

C33H51ClN6O4 — CID 69447199

About 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (PubChem CID 69447199) has the molecular formula C33H51ClN6O4 and a molecular weight of 631.26 g/mol. Its IUPAC name is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• PubChem CID: 69447199
• Molecular Formula: C33H51ClN6O4
• Molecular Weight: 631.26 g/mol
• Exact Mass: 630.37
• IUPAC Name: 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• SMILES: CN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCN(C(=O)N3CCOCC3)CC2)CC1
• InChI: InChI=1S/C33H51ClN6O4/c1-36(2)32(42)40(28-6-4-3-5-7-28)29-14-18-37(19-15-29)31(41)30(24-25-8-10-26(34)11-9-25)35-27-12-16-38(17-13-27)33(43)39-20-22-44-23-21-39/h8-11,27-30,35H,3-7,12-24H2,1-2H3/t30-/m1/s1
• InChIKey: HAVWWBNJQKNUGC-SSEXGKCCSA-N
• XLogP: 4.06
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.26
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (CID 69447199) is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

What is the SMILES notation for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The canonical SMILES for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is CN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCN(C(=O)N3CCOCC3)CC2)CC1.

What is the InChIKey of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The InChIKey is HAVWWBNJQKNUGC-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H51ClN6O4/c1-36(2)32(42)40(28-6-4-3-5-7-28)29-14-18-37(19-15-29)31(41)30(24-25-8-10-26(34)11-9-25)35-27-12-16-38(17-13-27)33(43)39-20-22-44-23-21-39/h8-11,27-30,35H,3-7,12-24H2,1-2H3/t30-/m1/s1.

What are the key properties of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea has a molecular weight of 631.26 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is sourced from PubChem (CID 69447199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).