N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

C23H23ClN2O3 — CID 166632671

IUPACN-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1CCOCC1
InChIInChI=1S/C23H23ClN2O3/c1-2-21(27)26(20-10-6-9-19(24)15-20)22(18-11-13-29-14-12-18)23(28)25-16-17-7-4-3-5-8-17/h1,3-10,15,18,22H,11-14,16H2,(H,25,28)
InChIKeyNQRLNIYHSHOUHQ-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.42
Rot. Bonds6

About N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (PubChem CID 166632671) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
PubChem CID166632671
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC NameN-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1CCOCC1
InChIInChI=1S/C23H23ClN2O3/c1-2-21(27)26(20-10-6-9-19(24)15-20)22(18-11-13-29-14-12-18)23(28)25-16-17-7-4-3-5-8-17/h1,3-10,15,18,22H,11-14,16H2,(H,25,28)
InChIKeyNQRLNIYHSHOUHQ-UHFFFAOYSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166631250
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
2-amino-N-benzyl-2-(oxan-4-yl)acetamide
CID 120782611
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
2-(3-chlorophenyl)-1-(oxan-4-yl)ethanone
CID 62906043
2-amino-N-[[3-(dimethylamino)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120797734
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
N-[2-(benzylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynylbenzamide
CID 155088094
2-amino-N-[2-(3-chlorophenyl)ethyl]-2-(oxan-4-yl)acetamide
CID 120784240
2-amino-N-[2-(3-chlorophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784239
3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid
CID 79419047
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (CID 166632671) is N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1CCOCC1.
What is the InChIKey of N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The InChIKey is NQRLNIYHSHOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-2-21(27)26(20-10-6-9-19(24)15-20)22(18-11-13-29-14-12-18)23(28)25-16-17-7-4-3-5-8-17/h1,3-10,15,18,22H,11-14,16H2,(H,25,28).
What are the key properties of N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide has a molecular weight of 410.90 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is sourced from PubChem (CID 166632671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).