N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide

About N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide (PubChem CID 59272134) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound Name	N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
PubChem CID	59272134
Molecular Formula	C35H46N2O7
Molecular Weight	606.76 g/mol
Exact Mass	606.33
IUPAC Name	N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
SMILES	COCCCOc1cc(C(=O)N(CCOCc2cc(OC)cc(OC)c2)C[C@@H]2CNC[C@H]2Cc2ccccc2)ccc1OC
InChI	InChI=1S/C35H46N2O7/c1-39-14-8-15-44-34-20-28(11-12-33(34)42-4)35(38)37(13-16-43-25-27-18-31(40-2)21-32(19-27)41-3)24-30-23-36-22-29(30)17-26-9-6-5-7-10-26/h5-7,9-12,18-21,29-30,36H,8,13-17,22-25H2,1-4H3/t29-,30+/m1/s1
InChIKey	HTAWQWZTZOZJNE-IHLOFXLRSA-N
XLogP	4.86
TPSA	87.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	18
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

The IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide (CID 59272134) is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide.

What is the SMILES notation for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

The canonical SMILES for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide is COCCCOc1cc(C(=O)N(CCOCc2cc(OC)cc(OC)c2)C[C@@H]2CNC[C@H]2Cc2ccccc2)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

The InChIKey is HTAWQWZTZOZJNE-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H46N2O7/c1-39-14-8-15-44-34-20-28(11-12-33(34)42-4)35(38)37(13-16-43-25-27-18-31(40-2)21-32(19-27)41-3)24-30-23-36-22-29(30)17-26-9-6-5-7-10-26/h5-7,9-12,18-21,29-30,36H,8,13-17,22-25H2,1-4H3/t29-,30+/m1/s1.

What are the key properties of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide has a molecular weight of 606.76 g/mol, XLogP of 4.86, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-N-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]-4-methoxy-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 59272134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).