(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide

C23H30ClN3O2 — CID 165404957

About (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide

(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide (PubChem CID 165404957) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
• PubChem CID: 165404957
• Molecular Formula: C23H30ClN3O2
• Molecular Weight: 415.97 g/mol
• Exact Mass: 415.20
• IUPAC Name: (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
• SMILES: CN(C)[C@H](CNC(=O)CC(CC1CC1)c1cccnc1)Cc1ccc(O)c(Cl)c1
• InChI: InChI=1S/C23H30ClN3O2/c1-27(2)20(11-17-7-8-22(28)21(24)12-17)15-26-23(29)13-19(10-16-5-6-16)18-4-3-9-25-14-18/h3-4,7-9,12,14,16,19-20,28H,5-6,10-11,13,15H2,1-2H3,(H,26,29)/t19?,20-/m0/s1
• InChIKey: YEANPKJITIIPQS-ANYOKISRSA-N
• XLogP: 4.00
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide?

The IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide (CID 165404957) is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide.

What is the SMILES notation for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide?

The canonical SMILES for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide is CN(C)[C@H](CNC(=O)CC(CC1CC1)c1cccnc1)Cc1ccc(O)c(Cl)c1.

What is the InChIKey of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide?

The InChIKey is YEANPKJITIIPQS-ANYOKISRSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-27(2)20(11-17-7-8-22(28)21(24)12-17)15-26-23(29)13-19(10-16-5-6-16)18-4-3-9-25-14-18/h3-4,7-9,12,14,16,19-20,28H,5-6,10-11,13,15H2,1-2H3,(H,26,29)/t19?,20-/m0/s1.

What are the key properties of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide?

(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide has a molecular weight of 415.97 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide is sourced from PubChem (CID 165404957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).