N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

C27H36N2O4 — CID 163573767

About N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 163573767) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
• PubChem CID: 163573767
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
• SMILES: COCC(C)NCc1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OCC3CCCO3)cc1)C2
• InChI: InChI=1S/C27H36N2O4/c1-19(17-31-2)28-16-20-5-6-23-15-24(10-7-22(23)14-20)29-27(30)21-8-11-25(12-9-21)33-18-26-4-3-13-32-26/h5-6,8-9,11-12,14,19,24,26,28H,3-4,7,10,13,15-18H2,1-2H3,(H,29,30)/t19?,24-,26?/m0/s1
• InChIKey: GBQMIJYECKRRLY-DTDTVYEOSA-N
• XLogP: 3.66
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?

The IUPAC name of N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide (CID 163573767) is N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide.

What is the SMILES notation for N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?

The canonical SMILES for N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide is COCC(C)NCc1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OCC3CCCO3)cc1)C2.

What is the InChIKey of N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?

The InChIKey is GBQMIJYECKRRLY-DTDTVYEOSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19(17-31-2)28-16-20-5-6-23-15-24(10-7-22(23)14-20)29-27(30)21-8-11-25(12-9-21)33-18-26-4-3-13-32-26/h5-6,8-9,11-12,14,19,24,26,28H,3-4,7,10,13,15-18H2,1-2H3,(H,29,30)/t19?,24-,26?/m0/s1.

What are the key properties of N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?

N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 452.60 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 163573767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).