N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

C21H19ClN2O2 — CID 166631250

IUPACN-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C21H19ClN2O2/c1-2-19(25)24(18-10-6-9-17(22)13-18)20(16-11-12-16)21(26)23-14-15-7-4-3-5-8-15/h1,3-10,13,16,20H,11-12,14H2,(H,23,26)
InChIKeyNYPAPNPOOWPKIR-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.40
Rot. Bonds6

About N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide

N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (PubChem CID 166631250) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
PubChem CID166631250
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC NameN-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C21H19ClN2O2/c1-2-19(25)24(18-10-6-9-17(22)13-18)20(16-11-12-16)21(26)23-14-15-7-4-3-5-8-15/h1,3-10,13,16,20H,11-12,14H2,(H,23,26)
InChIKeyNYPAPNPOOWPKIR-UHFFFAOYSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
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
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463
N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chlorophenyl)-2-fluoroprop-2-enamide
CID 172709697
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630014
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide (CID 166631250) is N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(Cl)c1)C(C(=O)NCc1ccccc1)C1CC1.
What is the InChIKey of N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
The InChIKey is NYPAPNPOOWPKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-2-19(25)24(18-10-6-9-17(22)13-18)20(16-11-12-16)21(26)23-14-15-7-4-3-5-8-15/h1,3-10,13,16,20H,11-12,14H2,(H,23,26).
What are the key properties of N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide?
N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide has a molecular weight of 366.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-cyclopropyl-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide is sourced from PubChem (CID 166631250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).