N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide

C31H49N3O7S — CID 5172479

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
SMILESCCCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1
InChIInChI=1S/C31H49N3O7S/c1-4-5-6-7-8-9-23-42(36,37)34(17-16-32-18-21-40-22-19-32)26-31(35)33(25-28-11-10-20-41-28)15-14-27-12-13-29(38-2)30(24-27)39-3/h10-13,20,24H,4-9,14-19,21-23,25-26H2,1-3H3
InChIKeyABHPTRQKSZFIOJ-UHFFFAOYSA-N
MW607.81 g/mol
LogP4.19
Rot. Bonds20

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide (PubChem CID 5172479) has the molecular formula C31H49N3O7S and a molecular weight of 607.81 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
PubChem CID5172479
Molecular FormulaC31H49N3O7S
Molecular Weight607.81 g/mol
Exact Mass607.33
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
SMILESCCCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1
InChIInChI=1S/C31H49N3O7S/c1-4-5-6-7-8-9-23-42(36,37)34(17-16-32-18-21-40-22-19-32)26-31(35)33(25-28-11-10-20-41-28)15-14-27-12-13-29(38-2)30(24-27)39-3/h10-13,20,24H,4-9,14-19,21-23,25-26H2,1-3H3
InChIKeyABHPTRQKSZFIOJ-UHFFFAOYSA-N
XLogP4.19
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.81
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)nonanamide
CID 3941830
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide
CID 4044029
2-[tert-butylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 3340944
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 4544339
4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3984752
N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4585832
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 42773209
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)nonanamide
CID 3490337
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide
CID 42664580
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
CID 5116024
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(2-phenylethyl)acetamide
CID 4315085
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 3362458

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide (CID 5172479) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide is CCCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?
The InChIKey is ABHPTRQKSZFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O7S/c1-4-5-6-7-8-9-23-42(36,37)34(17-16-32-18-21-40-22-19-32)26-31(35)33(25-28-11-10-20-41-28)15-14-27-12-13-29(38-2)30(24-27)39-3/h10-13,20,24H,4-9,14-19,21-23,25-26H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide has a molecular weight of 607.81 g/mol, XLogP of 4.19, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide is sourced from PubChem (CID 5172479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).