N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide

C24H22N4O2 — CID 166629964

IUPACN-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(N)c1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C24H22N4O2/c1-2-22(29)28(21-10-6-9-20(26)15-21)23(18-11-13-19(25)14-12-18)24(30)27-16-17-7-4-3-5-8-17/h1,3-15,23H,16,25-26H2,(H,27,30)
InChIKeyPAXFVFYPXZMWNX-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.87
Rot. Bonds6

About N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide

N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide (PubChem CID 166629964) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
PubChem CID166629964
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC NameN-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(N)c1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C24H22N4O2/c1-2-22(29)28(21-10-6-9-20(26)15-21)23(18-11-13-19(25)14-12-18)24(30)27-16-17-7-4-3-5-8-17/h1,3-15,23H,16,25-26H2,(H,27,30)
InChIKeyPAXFVFYPXZMWNX-UHFFFAOYSA-N
XLogP2.87
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.87
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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Related Compounds

N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
CID 166634044
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630014
N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide
CID 172709697
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-5-yl)prop-2-ynamide
CID 166635482
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-ynamide
CID 166631903
N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166631250
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308581
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide?
The IUPAC name of N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide (CID 166629964) is N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide.
What is the SMILES notation for N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide?
The canonical SMILES for N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide is C#CC(=O)N(c1cccc(N)c1)C(C(=O)NCc1ccccc1)c1ccc(N)cc1.
What is the InChIKey of N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide?
The InChIKey is PAXFVFYPXZMWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-2-22(29)28(21-10-6-9-20(26)15-21)23(18-11-13-19(25)14-12-18)24(30)27-16-17-7-4-3-5-8-17/h1,3-15,23H,16,25-26H2,(H,27,30).
What are the key properties of N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide?
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide has a molecular weight of 398.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide is sourced from PubChem (CID 166629964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).