3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide

C23H32N2O4S — CID 54413102

IUPAC3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide
SMILESCC(C)N(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O
InChIInChI=1S/C23H32N2O4S/c1-19(2)25(16-14-23(26)24-30(3,27)28)15-7-17-29-22-12-10-21(11-13-22)18-20-8-5-4-6-9-20/h4-6,8-13,19H,7,14-18H2,1-3H3,(H,24,26)
InChIKeyVVNJSDHOKUWULS-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.22
Rot. Bonds12

About 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide

3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide (PubChem CID 54413102) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide
PubChem CID54413102
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide
SMILESCC(C)N(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O
InChIInChI=1S/C23H32N2O4S/c1-19(2)25(16-14-23(26)24-30(3,27)28)15-7-17-29-22-12-10-21(11-13-22)18-20-8-5-4-6-9-20/h4-6,8-13,19H,7,14-18H2,1-3H3,(H,24,26)
InChIKeyVVNJSDHOKUWULS-UHFFFAOYSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[3-[4-(thiophen-3-ylmethyl)phenoxy]propyl]amino]-N-methylsulfonylpropanamide
CID 22117458
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827
ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
CID 11089571
4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63068770
4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63074029
3-[3-phenoxypropyl(propan-2-yl)amino]propanimidamide
CID 62937826
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
CID 54570824
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
N-methylsulfonyl-2-(4-phenoxyphenoxy)acetamide
CID 146154493

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide (CID 54413102) is 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide is CC(C)N(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O.
What is the InChIKey of 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide?
The InChIKey is VVNJSDHOKUWULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-19(2)25(16-14-23(26)24-30(3,27)28)15-7-17-29-22-12-10-21(11-13-22)18-20-8-5-4-6-9-20/h4-6,8-13,19H,7,14-18H2,1-3H3,(H,24,26).
What are the key properties of 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide?
3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide has a molecular weight of 432.59 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylphenoxy)propyl-propan-2-ylamino]-N-methylsulfonylpropanamide is sourced from PubChem (CID 54413102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).