N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide

C22H25N3O3 — CID 166630761

IUPACN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(CO)cc1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C22H25N3O3/c1-5-19(27)25(18-12-6-15(14-26)7-13-18)20(21(28)24-22(2,3)4)16-8-10-17(23)11-9-16/h1,6-13,20,26H,14,23H2,2-4H3,(H,24,28)
InChIKeyZOBGFTMSKCWTJT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.38
Rot. Bonds5

About N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide

N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide (PubChem CID 166630761) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide
PubChem CID166630761
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(CO)cc1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C22H25N3O3/c1-5-19(27)25(18-12-6-15(14-26)7-13-18)20(21(28)24-22(2,3)4)16-8-10-17(23)11-9-16/h1,6-13,20,26H,14,23H2,2-4H3,(H,24,28)
InChIKeyZOBGFTMSKCWTJT-UHFFFAOYSA-N
XLogP2.38
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide (CID 166630761) is N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1ccc(CO)cc1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
The InChIKey is ZOBGFTMSKCWTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-5-19(27)25(18-12-6-15(14-26)7-13-18)20(21(28)24-22(2,3)4)16-8-10-17(23)11-9-16/h1,6-13,20,26H,14,23H2,2-4H3,(H,24,28).
What are the key properties of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide has a molecular weight of 379.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 166630761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).