[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate

C18H23ClN4O3 — CID 135282231

IUPAC[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate
SMILESCC(C)CC(C)(N)COc1ccc(-c2cnnc(OC(N)=O)c2)cc1Cl
InChIInChI=1S/C18H23ClN4O3/c1-11(2)8-18(3,21)10-25-15-5-4-12(6-14(15)19)13-7-16(23-22-9-13)26-17(20)24/h4-7,9,11H,8,10,21H2,1-3H3,(H2,20,24)
InChIKeyHXVSXYYVLCRBEC-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.40
Rot. Bonds7

About [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate

[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate (PubChem CID 135282231) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate.

Molecular Properties

Compound Name[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate
PubChem CID135282231
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate
SMILESCC(C)CC(C)(N)COc1ccc(-c2cnnc(OC(N)=O)c2)cc1Cl
InChIInChI=1S/C18H23ClN4O3/c1-11(2)8-18(3,21)10-25-15-5-4-12(6-14(15)19)13-7-16(23-22-9-13)26-17(20)24/h4-7,9,11H,8,10,21H2,1-3H3,(H2,20,24)
InChIKeyHXVSXYYVLCRBEC-UHFFFAOYSA-N
XLogP3.40
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate?
The IUPAC name of [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate (CID 135282231) is [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate.
What is the SMILES notation for [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate?
The canonical SMILES for [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate is CC(C)CC(C)(N)COc1ccc(-c2cnnc(OC(N)=O)c2)cc1Cl.
What is the InChIKey of [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate?
The InChIKey is HXVSXYYVLCRBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-11(2)8-18(3,21)10-25-15-5-4-12(6-14(15)19)13-7-16(23-22-9-13)26-17(20)24/h4-7,9,11H,8,10,21H2,1-3H3,(H2,20,24).
What are the key properties of [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate?
[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate has a molecular weight of 378.86 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl] carbamate is sourced from PubChem (CID 135282231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).