3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one

C20H27Cl2N3O2 — CID 69106611

IUPAC3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one
SMILESCCCCCOc1cc[nH]c(=O)c1Cc1c(Cl)ccc(NCCCN)c1Cl
InChIInChI=1S/C20H27Cl2N3O2/c1-2-3-4-12-27-18-8-11-25-20(26)15(18)13-14-16(21)6-7-17(19(14)22)24-10-5-9-23/h6-8,11,24H,2-5,9-10,12-13,23H2,1H3,(H,25,26)
InChIKeyYPFFTUXQSOTUMD-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.60
Rot. Bonds11

About 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one

3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one (PubChem CID 69106611) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one
PubChem CID69106611
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one
SMILESCCCCCOc1cc[nH]c(=O)c1Cc1c(Cl)ccc(NCCCN)c1Cl
InChIInChI=1S/C20H27Cl2N3O2/c1-2-3-4-12-27-18-8-11-25-20(26)15(18)13-14-16(21)6-7-17(19(14)22)24-10-5-9-23/h6-8,11,24H,2-5,9-10,12-13,23H2,1H3,(H,25,26)
InChIKeyYPFFTUXQSOTUMD-UHFFFAOYSA-N
XLogP4.60
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one?
The IUPAC name of 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one (CID 69106611) is 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one.
What is the SMILES notation for 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one?
The canonical SMILES for 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one is CCCCCOc1cc[nH]c(=O)c1Cc1c(Cl)ccc(NCCCN)c1Cl.
What is the InChIKey of 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one?
The InChIKey is YPFFTUXQSOTUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-2-3-4-12-27-18-8-11-25-20(26)15(18)13-14-16(21)6-7-17(19(14)22)24-10-5-9-23/h6-8,11,24H,2-5,9-10,12-13,23H2,1H3,(H,25,26).
What are the key properties of 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one?
3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one has a molecular weight of 412.36 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminopropylamino)-2,6-dichlorophenyl]methyl]-4-pentoxy-1H-pyridin-2-one is sourced from PubChem (CID 69106611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).