1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone

C18H23ClN4O3 — CID 170763047

IUPAC1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(N(C)c2cn(CC3OCC(C)(C)CO3)nn2)c1
InChIInChI=1S/C18H23ClN4O3/c1-12(24)13-5-6-14(19)15(7-13)22(4)16-8-23(21-20-16)9-17-25-10-18(2,3)11-26-17/h5-8,17H,9-11H2,1-4H3
InChIKeyLHKUFJHUIFFYSB-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone

1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone (PubChem CID 170763047) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone
PubChem CID170763047
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(N(C)c2cn(CC3OCC(C)(C)CO3)nn2)c1
InChIInChI=1S/C18H23ClN4O3/c1-12(24)13-5-6-14(19)15(7-13)22(4)16-8-23(21-20-16)9-17-25-10-18(2,3)11-26-17/h5-8,17H,9-11H2,1-4H3
InChIKeyLHKUFJHUIFFYSB-UHFFFAOYSA-N
XLogP3.30
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone (CID 170763047) is 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone is CC(=O)c1ccc(Cl)c(N(C)c2cn(CC3OCC(C)(C)CO3)nn2)c1.
What is the InChIKey of 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone?
The InChIKey is LHKUFJHUIFFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-12(24)13-5-6-14(19)15(7-13)22(4)16-8-23(21-20-16)9-17-25-10-18(2,3)11-26-17/h5-8,17H,9-11H2,1-4H3.
What are the key properties of 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone?
1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone has a molecular weight of 378.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone is sourced from PubChem (CID 170763047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).