3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide

C25H33N3O3 — CID 54841190

IUPAC3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide
SMILESC=C(C)COc1cccc(NC(=O)CNc2cccc(C(=O)N(CCC)CCC)c2)c1
InChIInChI=1S/C25H33N3O3/c1-5-13-28(14-6-2)25(30)20-9-7-10-21(15-20)26-17-24(29)27-22-11-8-12-23(16-22)31-18-19(3)4/h7-12,15-16,26H,3,5-6,13-14,17-18H2,1-2,4H3,(H,27,29)
InChIKeyWDHGXMNESIQPGV-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.95
Rot. Bonds12

About 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide

3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide (PubChem CID 54841190) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide
PubChem CID54841190
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide
SMILESC=C(C)COc1cccc(NC(=O)CNc2cccc(C(=O)N(CCC)CCC)c2)c1
InChIInChI=1S/C25H33N3O3/c1-5-13-28(14-6-2)25(30)20-9-7-10-21(15-20)26-17-24(29)27-22-11-8-12-23(16-22)31-18-19(3)4/h7-12,15-16,26H,3,5-6,13-14,17-18H2,1-2,4H3,(H,27,29)
InChIKeyWDHGXMNESIQPGV-UHFFFAOYSA-N
XLogP4.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3-phenylmethoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54826503
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(3-propoxyanilino)acetamide
CID 54824758
2-(3-ethoxyanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54826557
N-(3-methoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825899
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248
2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54824411
N,N-dimethyl-3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54840567
2-(3-chloroanilino)-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54809113
3-[[2-(4-methylanilino)-2-oxoethyl]amino]-N,N-dipropylbenzamide
CID 54841044
2-[4-(2-methylprop-2-enoxy)anilino]-N-(3-propoxyphenyl)acetamide
CID 54824311
N-(4-butoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825836
N-[3-(2-methylprop-2-enoxy)phenyl]-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843310

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide?
The IUPAC name of 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide (CID 54841190) is 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide?
The canonical SMILES for 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide is C=C(C)COc1cccc(NC(=O)CNc2cccc(C(=O)N(CCC)CCC)c2)c1.
What is the InChIKey of 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide?
The InChIKey is WDHGXMNESIQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-13-28(14-6-2)25(30)20-9-7-10-21(15-20)26-17-24(29)27-22-11-8-12-23(16-22)31-18-19(3)4/h7-12,15-16,26H,3,5-6,13-14,17-18H2,1-2,4H3,(H,27,29).
What are the key properties of 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide?
3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N,N-dipropylbenzamide is sourced from PubChem (CID 54841190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).