N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide

C22H24ClN5O3 — CID 17464469

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide
SMILESCC(C)C(NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24ClN5O3/c1-14(2)22(15-3-6-19-20(9-15)31-8-7-30-19)25-11-21(29)27-17-10-16(23)4-5-18(17)28-13-24-12-26-28/h3-6,9-10,12-14,22,25H,7-8,11H2,1-2H3,(H,27,29)
InChIKeyQIMLBAXRNPUCGI-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.62
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide (PubChem CID 17464469) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide
PubChem CID17464469
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide
SMILESCC(C)C(NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24ClN5O3/c1-14(2)22(15-3-6-19-20(9-15)31-8-7-30-19)25-11-21(29)27-17-10-16(23)4-5-18(17)28-13-24-12-26-28/h3-6,9-10,12-14,22,25H,7-8,11H2,1-2H3,(H,27,29)
InChIKeyQIMLBAXRNPUCGI-UHFFFAOYSA-N
XLogP3.62
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 9453645
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976562
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376172
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537022
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 18137534
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 41421726
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376171
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637382
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637387
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 43063375

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide (CID 17464469) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide is CC(C)C(NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide?
The InChIKey is QIMLBAXRNPUCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-14(2)22(15-3-6-19-20(9-15)31-8-7-30-19)25-11-21(29)27-17-10-16(23)4-5-18(17)28-13-24-12-26-28/h3-6,9-10,12-14,22,25H,7-8,11H2,1-2H3,(H,27,29).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide has a molecular weight of 441.92 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide is sourced from PubChem (CID 17464469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).