4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane

C38H70N6O6 — CID 144590085

About 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane

4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane (PubChem CID 144590085) has the molecular formula C38H70N6O6 and a molecular weight of 707.01 g/mol. Its IUPAC name is 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
• PubChem CID: 144590085
• Molecular Formula: C38H70N6O6
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.54
• IUPAC Name: 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
• SMILES: CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C.NCCc1ccc(N)cc1
• InChI: InChI=1S/C27H50N4O6.C8H12N2.C3H8/c1-10-18(4)25(30(7)23(34)15-29-27(35)24(28-6)17(2)3)21(36-8)14-22(33)31-13-11-12-20(31)26(37-9)19(5)16-32;9-6-5-7-1-3-8(10)4-2-7;1-3-2/h16-21,24-26,28H,10-15H2,1-9H3,(H,29,35);1-4H,5-6,9-10H2;3H2,1-2H3
• InChIKey: NRGSQQALEQTESM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 169.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane?

The IUPAC name of 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane (CID 144590085) is 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane.

What is the SMILES notation for 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane?

The canonical SMILES for 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C.NCCc1ccc(N)cc1.

What is the InChIKey of 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane?

The InChIKey is NRGSQQALEQTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O6.C8H12N2.C3H8/c1-10-18(4)25(30(7)23(34)15-29-27(35)24(28-6)17(2)3)21(36-8)14-22(33)31-13-11-12-20(31)26(37-9)19(5)16-32;9-6-5-7-1-3-8(10)4-2-7;1-3-2/h16-21,24-26,28H,10-15H2,1-9H3,(H,29,35);1-4H,5-6,9-10H2;3H2,1-2H3.

What are the key properties of 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane?

4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane has a molecular weight of 707.01 g/mol, XLogP of 3.65, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane is sourced from PubChem (CID 144590085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).