N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C33H53ClN2O4 — CID 146231982

About N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 146231982) has the molecular formula C33H53ClN2O4 and a molecular weight of 577.25 g/mol. Its IUPAC name is N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 146231982
• Molecular Formula: C33H53ClN2O4
• Molecular Weight: 577.25 g/mol
• Exact Mass: 576.37
• IUPAC Name: N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: C=C(Cl)C(Cc1ccccc1)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CC(C)C
• InChI: InChI=1S/C33H53ClN2O4/c1-10-23(4)32(35(7)30(37)19-22(2)3)29(39-8)21-31(38)36-18-14-17-28(36)33(40-9)24(5)27(25(6)34)20-26-15-12-11-13-16-26/h11-13,15-16,22-24,27-29,32-33H,6,10,14,17-21H2,1-5,7-9H3
• InChIKey: VFQJTEWPMMZBEW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.25
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 146231982) is N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is C=C(Cl)C(Cc1ccccc1)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CC(C)C.

What is the InChIKey of N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is VFQJTEWPMMZBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53ClN2O4/c1-10-23(4)32(35(7)30(37)19-22(2)3)29(39-8)21-31(38)36-18-14-17-28(36)33(40-9)24(5)27(25(6)34)20-26-15-12-11-13-16-26/h11-13,15-16,22-24,27-29,32-33H,6,10,14,17-21H2,1-5,7-9H3.

What are the key properties of N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 577.25 g/mol, XLogP of 6.56, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 146231982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).