N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C26H32N2O6 — CID 92989665

About N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 92989665) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 92989665
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@@H]1CN(C[C@@H](O)COc2ccccc2)CCO1
• InChI: InChI=1S/C26H32N2O6/c29-21(17-32-22-4-2-1-3-5-22)14-27-10-11-31-23(15-27)16-28(13-19-6-7-19)26(30)20-8-9-24-25(12-20)34-18-33-24/h1-5,8-9,12,19,21,23,29H,6-7,10-11,13-18H2/t21-,23+/m1/s1
• InChIKey: JEZQKVRSYPBCAK-GGAORHGYSA-N
• XLogP: 2.41
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 92989665) is N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@@H]1CN(C[C@@H](O)COc2ccccc2)CCO1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is JEZQKVRSYPBCAK-GGAORHGYSA-N. The full InChI is InChI=1S/C26H32N2O6/c29-21(17-32-22-4-2-1-3-5-22)14-27-10-11-31-23(15-27)16-28(13-19-6-7-19)26(30)20-8-9-24-25(12-20)34-18-33-24/h1-5,8-9,12,19,21,23,29H,6-7,10-11,13-18H2/t21-,23+/m1/s1.

What are the key properties of N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[[(2S)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 92989665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).