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

C25H23N3O3 — CID 166631557

IUPACN-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(CO)cc1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C25H23N3O3/c1-2-23(30)28(22-14-8-19(17-29)9-15-22)24(20-10-12-21(26)13-11-20)25(31)27-16-18-6-4-3-5-7-18/h1,3-15,24,29H,16-17,26H2,(H,27,31)
InChIKeyRRZAYFYKHPLTJC-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.79
Rot. Bonds7

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

N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide (PubChem CID 166631557) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide
PubChem CID166631557
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(CO)cc1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C25H23N3O3/c1-2-23(30)28(22-14-8-19(17-29)9-15-22)24(20-10-12-21(26)13-11-20)25(31)27-16-18-6-4-3-5-7-18/h1,3-15,24,29H,16-17,26H2,(H,27,31)
InChIKeyRRZAYFYKHPLTJC-UHFFFAOYSA-N
XLogP2.79
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.79
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-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide (CID 166631557) is N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1ccc(CO)cc1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
The InChIKey is RRZAYFYKHPLTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-23(30)28(22-14-8-19(17-29)9-15-22)24(20-10-12-21(26)13-11-20)25(31)27-16-18-6-4-3-5-7-18/h1,3-15,24,29H,16-17,26H2,(H,27,31).
What are the key properties of N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide?
N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide has a molecular weight of 413.48 g/mol, XLogP of 2.79, 7 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-(benzylamino)-2-oxoethyl]-N-[4-(hydroxymethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 166631557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).