3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide

C25H31N3O6 — CID 55992224

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(OCC(N)=O)c(OC)c1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C25H31N3O6/c1-5-19(18-8-6-7-9-20(18)34-16-25(31)28(2)3)27-24(30)13-11-17-10-12-21(22(14-17)32-4)33-15-23(26)29/h6-14,19H,5,15-16H2,1-4H3,(H2,26,29)(H,27,30)
InChIKeyCVHPJTSJVLEIFV-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.31
Rot. Bonds12

About 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide (PubChem CID 55992224) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
PubChem CID55992224
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(OCC(N)=O)c(OC)c1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C25H31N3O6/c1-5-19(18-8-6-7-9-20(18)34-16-25(31)28(2)3)27-24(30)13-11-17-10-12-21(22(14-17)32-4)33-15-23(26)29/h6-14,19H,5,15-16H2,1-4H3,(H2,26,29)(H,27,30)
InChIKeyCVHPJTSJVLEIFV-UHFFFAOYSA-N
XLogP2.31
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
CID 55902188
4-(2-amino-2-oxoethoxy)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3,5-dimethoxybenzamide
CID 55902194
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-ethoxy-4-methoxybenzamide
CID 55901936
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 55901041
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55902697
2-(2,4-dimethoxyphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]acetamide
CID 55901043
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547609

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide (CID 55992224) is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide is CCC(NC(=O)C=Cc1ccc(OCC(N)=O)c(OC)c1)c1ccccc1OCC(=O)N(C)C.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
The InChIKey is CVHPJTSJVLEIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-5-19(18-8-6-7-9-20(18)34-16-25(31)28(2)3)27-24(30)13-11-17-10-12-21(22(14-17)32-4)33-15-23(26)29/h6-14,19H,5,15-16H2,1-4H3,(H2,26,29)(H,27,30).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide has a molecular weight of 469.54 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide is sourced from PubChem (CID 55992224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).