N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

C21H22ClN3O2 — CID 166629064

IUPACN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C21H22ClN3O2/c1-5-18(26)25(17-8-6-7-15(22)13-17)19(20(27)24-21(2,3)4)14-9-11-16(23)12-10-14/h1,6-13,19H,23H2,2-4H3,(H,24,27)
InChIKeyOUCYNDCFDLWAEV-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.54
Rot. Bonds4

About N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (PubChem CID 166629064) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
PubChem CID166629064
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C21H22ClN3O2/c1-5-18(26)25(17-8-6-7-15(22)13-17)19(20(27)24-21(2,3)4)14-9-11-16(23)12-10-14/h1,6-13,19H,23H2,2-4H3,(H,24,27)
InChIKeyOUCYNDCFDLWAEV-UHFFFAOYSA-N
XLogP3.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)prop-2-ynamide?
The IUPAC name of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (CID 166629064) is N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The canonical SMILES for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(Cl)c1)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-(3-chlorophenyl)prop-2-ynamide?
The InChIKey is OUCYNDCFDLWAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-5-18(26)25(17-8-6-7-15(22)13-17)19(20(27)24-21(2,3)4)14-9-11-16(23)12-10-14/h1,6-13,19H,23H2,2-4H3,(H,24,27).
What are the key properties of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide has a molecular weight of 383.88 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is sourced from PubChem (CID 166629064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).