N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide

C25H33N3O5 — CID 59614091

IUPACN-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide
SMILESCCCCN(C)C(=O)c1cc(C(=O)N2Cc3ccc(OCCCNC)cc3C2)c(O)cc1O
InChIInChI=1S/C25H33N3O5/c1-4-5-10-27(3)24(31)20-13-21(23(30)14-22(20)29)25(32)28-15-17-7-8-19(12-18(17)16-28)33-11-6-9-26-2/h7-8,12-14,26,29-30H,4-6,9-11,15-16H2,1-3H3
InChIKeyKQDLNXKWXQWOAT-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.11
Rot. Bonds10

About N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide

N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide (PubChem CID 59614091) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide.

Molecular Properties

Compound NameN-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide
PubChem CID59614091
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC NameN-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide
SMILESCCCCN(C)C(=O)c1cc(C(=O)N2Cc3ccc(OCCCNC)cc3C2)c(O)cc1O
InChIInChI=1S/C25H33N3O5/c1-4-5-10-27(3)24(31)20-13-21(23(30)14-22(20)29)25(32)28-15-17-7-8-19(12-18(17)16-28)33-11-6-9-26-2/h7-8,12-14,26,29-30H,4-6,9-11,15-16H2,1-3H3
InChIKeyKQDLNXKWXQWOAT-UHFFFAOYSA-N
XLogP3.11
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.11
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-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide?
The IUPAC name of N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide (CID 59614091) is N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide.
What is the SMILES notation for N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide?
The canonical SMILES for N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide is CCCCN(C)C(=O)c1cc(C(=O)N2Cc3ccc(OCCCNC)cc3C2)c(O)cc1O.
What is the InChIKey of N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide?
The InChIKey is KQDLNXKWXQWOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-4-5-10-27(3)24(31)20-13-21(23(30)14-22(20)29)25(32)28-15-17-7-8-19(12-18(17)16-28)33-11-6-9-26-2/h7-8,12-14,26,29-30H,4-6,9-11,15-16H2,1-3H3.
What are the key properties of N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide?
N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide is sourced from PubChem (CID 59614091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).