4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C25H31N5O3 — CID 71516422

IUPAC4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)OCCCCN(C)C)c2)n1
InChIInChI=1S/C25H31N5O3/c1-19-9-4-5-12-22(19)27-23-13-14-24(31)30(28-23)18-20-10-8-11-21(17-20)26-25(32)33-16-7-6-15-29(2)3/h4-5,8-14,17H,6-7,15-16,18H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyXETMKXVHOVFJKY-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.23
Rot. Bonds10

About 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 71516422) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID71516422
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)OCCCCN(C)C)c2)n1
InChIInChI=1S/C25H31N5O3/c1-19-9-4-5-12-22(19)27-23-13-14-24(31)30(28-23)18-20-10-8-11-21(17-20)26-25(32)33-16-7-6-15-29(2)3/h4-5,8-14,17H,6-7,15-16,18H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyXETMKXVHOVFJKY-UHFFFAOYSA-N
XLogP4.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 71516422) is 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)OCCCCN(C)C)c2)n1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is XETMKXVHOVFJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19-9-4-5-12-22(19)27-23-13-14-24(31)30(28-23)18-20-10-8-11-21(17-20)26-25(32)33-16-7-6-15-29(2)3/h4-5,8-14,17H,6-7,15-16,18H2,1-3H3,(H,26,32)(H,27,28).
What are the key properties of 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 449.56 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[[3-(2-methylanilino)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 71516422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).