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

C22H24ClN3O3 — CID 166633565

IUPACN-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C22H24ClN3O3/c1-6-19(27)26(16-10-11-18(29-5)17(23)13-16)20(21(28)25-22(2,3)4)14-8-7-9-15(24)12-14/h1,7-13,20H,24H2,2-5H3,(H,25,28)
InChIKeyFMDPBVLVWMMONT-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.55
Rot. Bonds5

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

N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide (PubChem CID 166633565) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
PubChem CID166633565
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C22H24ClN3O3/c1-6-19(27)26(16-10-11-18(29-5)17(23)13-16)20(21(28)25-22(2,3)4)14-8-7-9-15(24)12-14/h1,7-13,20H,24H2,2-5H3,(H,25,28)
InChIKeyFMDPBVLVWMMONT-UHFFFAOYSA-N
XLogP3.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
The IUPAC name of N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide (CID 166633565) is N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide is C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NC(C)(C)C)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
The InChIKey is FMDPBVLVWMMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-6-19(27)26(16-10-11-18(29-5)17(23)13-16)20(21(28)25-22(2,3)4)14-8-7-9-15(24)12-14/h1,7-13,20H,24H2,2-5H3,(H,25,28).
What are the key properties of N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide has a molecular weight of 413.91 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 166633565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).