N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide

C30H47N5O2 — CID 142120830

About N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide

N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 142120830) has the molecular formula C30H47N5O2 and a molecular weight of 509.74 g/mol. Its IUPAC name is N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 142120830
• Molecular Formula: C30H47N5O2
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.37
• IUPAC Name: N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C[C@@H]1CCC1=NC(C)CC=N1
• InChI: InChI=1S/C30H47N5O2/c1-5-6-16-34(17-7-15-33(3)4)30(36)22-35-21-26(24-8-10-28-25(19-24)13-18-37-28)20-27(35)9-11-29-31-14-12-23(2)32-29/h8,10,14,19,23,26-27H,5-7,9,11-13,15-18,20-22H2,1-4H3/t23?,26-,27+/m1/s1
• InChIKey: OPUATHBZQXGARH-VNCAGCHFSA-N
• XLogP: 4.40
• TPSA: 60.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 142120830) is N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C[C@@H]1CCC1=NC(C)CC=N1.

What is the InChIKey of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is OPUATHBZQXGARH-VNCAGCHFSA-N. The full InChI is InChI=1S/C30H47N5O2/c1-5-6-16-34(17-7-15-33(3)4)30(36)22-35-21-26(24-8-10-28-25(19-24)13-18-37-28)20-27(35)9-11-29-31-14-12-23(2)32-29/h8,10,14,19,23,26-27H,5-7,9,11-13,15-18,20-22H2,1-4H3/t23?,26-,27+/m1/s1.

What are the key properties of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 509.74 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(4-methyl-4,5-dihydropyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 142120830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).