N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide

C21H23ClN2O2 — CID 3995828

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O2/c22-19-7-5-16(6-8-19)11-13-23-20(25)9-10-21(26)24-14-12-17-3-1-2-4-18(17)15-24/h1-8H,9-15H2,(H,23,25)
InChIKeyBNXAPQGOWOERTM-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.36
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide

N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide (PubChem CID 3995828) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide
PubChem CID3995828
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O2/c22-19-7-5-16(6-8-19)11-13-23-20(25)9-10-21(26)24-14-12-17-3-1-2-4-18(17)15-24/h1-8H,9-15H2,(H,23,25)
InChIKeyBNXAPQGOWOERTM-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Uamc00039
CID 11232124
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-(benzylamino)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide
CID 69520512
N-(4-chlorobenzyl)-4-phenylbutanamide
CID 885528
2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095903
2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095911
2-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 2441640
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(cyclohexylmethylamino)butan-1-one
CID 25195536
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(ethylamino)butan-1-one
CID 25221145
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(isobutylamino)butan-1-one
CID 25221148
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541794
N-benzyl-N'-[(4-chlorophenyl)methyl]propanediamide
CID 947860
1-(4-chlorophenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2818272

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide (CID 3995828) is N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCc2ccccc2C1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide?
The InChIKey is BNXAPQGOWOERTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-19-7-5-16(6-8-19)11-13-23-20(25)9-10-21(26)24-14-12-17-3-1-2-4-18(17)15-24/h1-8H,9-15H2,(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide?
N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide has a molecular weight of 370.88 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide is sourced from PubChem (CID 3995828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).