N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide

C27H40N2O4 — CID 10004236

IUPACN-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide
SMILESCCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C27H40N2O4/c1-4-6-17-29(18-7-5-2)19-11-16-28-24(31)15-9-8-12-21-20(3)26(32)22-13-10-14-23(30)25(22)27(21)33/h10,13-14,30H,4-9,11-12,15-19H2,1-3H3,(H,28,31)
InChIKeyPABOXSDDWFGULW-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.06
Rot. Bonds15

About N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide

N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide (PubChem CID 10004236) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide.

Molecular Properties

Compound NameN-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide
PubChem CID10004236
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC NameN-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide
SMILESCCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C27H40N2O4/c1-4-6-17-29(18-7-5-2)19-11-16-28-24(31)15-9-8-12-21-20(3)26(32)22-13-10-14-23(30)25(22)27(21)33/h10,13-14,30H,4-9,11-12,15-19H2,1-3H3,(H,28,31)
InChIKeyPABOXSDDWFGULW-UHFFFAOYSA-N
XLogP5.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide?
The IUPAC name of N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide (CID 10004236) is N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide.
What is the SMILES notation for N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide?
The canonical SMILES for N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide is CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide?
The InChIKey is PABOXSDDWFGULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-4-6-17-29(18-7-5-2)19-11-16-28-24(31)15-9-8-12-21-20(3)26(32)22-13-10-14-23(30)25(22)27(21)33/h10,13-14,30H,4-9,11-12,15-19H2,1-3H3,(H,28,31).
What are the key properties of N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide?
N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide has a molecular weight of 456.63 g/mol, XLogP of 5.06, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibutylamino)propyl]-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)pentanamide is sourced from PubChem (CID 10004236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).