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

C25H22ClN3O3 — CID 166634980

IUPACN-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C25H22ClN3O3/c1-3-23(30)29(20-12-13-22(32-2)21(26)15-20)24(18-10-7-11-19(27)14-18)25(31)28-16-17-8-5-4-6-9-17/h1,4-15,24H,16,27H2,2H3,(H,28,31)
InChIKeyJDNUTJOFWYORHE-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.95
Rot. Bonds7

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

N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide (PubChem CID 166634980) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
PubChem CID166634980
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC NameN-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C25H22ClN3O3/c1-3-23(30)29(20-12-13-22(32-2)21(26)15-20)24(18-10-7-11-19(27)14-18)25(31)28-16-17-8-5-4-6-9-17/h1,4-15,24H,16,27H2,2H3,(H,28,31)
InChIKeyJDNUTJOFWYORHE-UHFFFAOYSA-N
XLogP3.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.95
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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Related Compounds

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-2-fluorophenyl)prop-2-ynamide
CID 166630014
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-5-yl)prop-2-ynamide
CID 166635482
4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094575
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
N-benzyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 133237469
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
CID 166630408
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177370
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473283

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
The IUPAC name of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide (CID 166634980) is N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide is C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCc1ccccc1)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
The InChIKey is JDNUTJOFWYORHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-3-23(30)29(20-12-13-22(32-2)21(26)15-20)24(18-10-7-11-19(27)14-18)25(31)28-16-17-8-5-4-6-9-17/h1,4-15,24H,16,27H2,2H3,(H,28,31).
What are the key properties of N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide?
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide has a molecular weight of 447.92 g/mol, XLogP of 3.95, 7 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-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 166634980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).