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

C24H29N5O3 — CID 71516421

IUPAC4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3ccccc3)ccc2=O)c1
InChIInChI=1S/C24H29N5O3/c1-28(2)15-6-7-16-32-24(31)26-21-12-8-9-19(17-21)18-29-23(30)14-13-22(27-29)25-20-10-4-3-5-11-20/h3-5,8-14,17H,6-7,15-16,18H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyMMLZMOJJDMGVME-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.93
Rot. Bonds10

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

4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (PubChem CID 71516421) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
PubChem CID71516421
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3ccccc3)ccc2=O)c1
InChIInChI=1S/C24H29N5O3/c1-28(2)15-6-7-16-32-24(31)26-21-12-8-9-19(17-21)18-29-23(30)14-13-22(27-29)25-20-10-4-3-5-11-20/h3-5,8-14,17H,6-7,15-16,18H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyMMLZMOJJDMGVME-UHFFFAOYSA-N
XLogP3.93
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.93
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-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (CID 71516421) is 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3ccccc3)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is MMLZMOJJDMGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-28(2)15-6-7-16-32-24(31)26-21-12-8-9-19(17-21)18-29-23(30)14-13-22(27-29)25-20-10-4-3-5-11-20/h3-5,8-14,17H,6-7,15-16,18H2,1-2H3,(H,25,27)(H,26,31).
What are the key properties of 4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[(3-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 435.53 g/mol, XLogP of 3.93, 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-anilino-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 71516421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).