N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide

C26H31N5O3 — CID 71046605

IUPACN-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(Cn2nc(-c3ccc(CNCCNC(C)=O)cc3)ccc2=O)c1
InChIInChI=1S/C26H31N5O3/c1-3-5-25(33)29-23-7-4-6-21(16-23)18-31-26(34)13-12-24(30-31)22-10-8-20(9-11-22)17-27-14-15-28-19(2)32/h4,6-13,16,27H,3,5,14-15,17-18H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyDZDXNWAXJVYKIT-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.92
Rot. Bonds11

About N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide

N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide (PubChem CID 71046605) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide
PubChem CID71046605
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(Cn2nc(-c3ccc(CNCCNC(C)=O)cc3)ccc2=O)c1
InChIInChI=1S/C26H31N5O3/c1-3-5-25(33)29-23-7-4-6-21(16-23)18-31-26(34)13-12-24(30-31)22-10-8-20(9-11-22)17-27-14-15-28-19(2)32/h4,6-13,16,27H,3,5,14-15,17-18H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyDZDXNWAXJVYKIT-UHFFFAOYSA-N
XLogP2.92
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide (CID 71046605) is N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(Cn2nc(-c3ccc(CNCCNC(C)=O)cc3)ccc2=O)c1.
What is the InChIKey of N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide?
The InChIKey is DZDXNWAXJVYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-5-25(33)29-23-7-4-6-21(16-23)18-31-26(34)13-12-24(30-31)22-10-8-20(9-11-22)17-27-14-15-28-19(2)32/h4,6-13,16,27H,3,5,14-15,17-18H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide?
N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide has a molecular weight of 461.57 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide is sourced from PubChem (CID 71046605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).