N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide

C26H33N3O4 — CID 118929283

About N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide (PubChem CID 118929283) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide
• PubChem CID: 118929283
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide
• SMILES: CC1(C)COCCN1C(=O)c1ccc(C(=O)NC[C@@H](O)CNC2Cc3ccccc3C2)cc1
• InChI: InChI=1S/C26H33N3O4/c1-26(2)17-33-12-11-29(26)25(32)19-9-7-18(8-10-19)24(31)28-16-23(30)15-27-22-13-20-5-3-4-6-21(20)14-22/h3-10,22-23,27,30H,11-17H2,1-2H3,(H,28,31)/t23-/m0/s1
• InChIKey: GEPLGVQWUWZALH-QHCPKHFHSA-N
• XLogP: 1.79
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide?

The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide (CID 118929283) is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide.

What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide?

The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide is CC1(C)COCCN1C(=O)c1ccc(C(=O)NC[C@@H](O)CNC2Cc3ccccc3C2)cc1.

What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide?

The InChIKey is GEPLGVQWUWZALH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2)17-33-12-11-29(26)25(32)19-9-7-18(8-10-19)24(31)28-16-23(30)15-27-22-13-20-5-3-4-6-21(20)14-22/h3-10,22-23,27,30H,11-17H2,1-2H3,(H,28,31)/t23-/m0/s1.

What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide?

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide has a molecular weight of 451.57 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(3,3-dimethylmorpholine-4-carbonyl)benzamide is sourced from PubChem (CID 118929283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).