1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea

C33H41N3O2 — CID 11598713

About 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea

1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea (PubChem CID 11598713) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
• PubChem CID: 11598713
• Molecular Formula: C33H41N3O2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.32
• IUPAC Name: 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
• SMILES: C[C@@H](NC(=O)NC1CCC(CCN[C@H]2CCc3ccccc32)CC1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H41N3O2/c1-24(33(38,27-11-4-2-5-12-27)28-13-6-3-7-14-28)35-32(37)36-29-19-16-25(17-20-29)22-23-34-31-21-18-26-10-8-9-15-30(26)31/h2-15,24-25,29,31,34,38H,16-23H2,1H3,(H2,35,36,37)/t24-,25?,29?,31+/m1/s1
• InChIKey: YHNRWQDJOHXUQB-CVYJSCKKSA-N
• XLogP: 5.84
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

The IUPAC name of 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea (CID 11598713) is 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea.

What is the SMILES notation for 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

The canonical SMILES for 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea is C[C@@H](NC(=O)NC1CCC(CCN[C@H]2CCc3ccccc32)CC1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

The InChIKey is YHNRWQDJOHXUQB-CVYJSCKKSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-24(33(38,27-11-4-2-5-12-27)28-13-6-3-7-14-28)35-32(37)36-29-19-16-25(17-20-29)22-23-34-31-21-18-26-10-8-9-15-30(26)31/h2-15,24-25,29,31,34,38H,16-23H2,1H3,(H2,35,36,37)/t24-,25?,29?,31+/m1/s1.

What are the key properties of 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea has a molecular weight of 511.71 g/mol, XLogP of 5.84, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea is sourced from PubChem (CID 11598713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).