3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H29N3O5 — CID 10478354

IUPAC3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCCCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C24H29N3O5/c1-5-7-9-14-12-18(32-13-14)16(6-2)25-19-20(23(30)22(19)29)26-17-11-8-10-15(21(17)28)24(31)27(3)4/h8,10-13,16,25-26,28H,5-7,9H2,1-4H3/t16-/m1/s1
InChIKeyDYCPTIVMRFRWPY-MRXNPFEDSA-N
MW439.51 g/mol
LogP3.93
Rot. Bonds10

About 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 10478354) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID10478354
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCCCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C24H29N3O5/c1-5-7-9-14-12-18(32-13-14)16(6-2)25-19-20(23(30)22(19)29)26-17-11-8-10-15(21(17)28)24(31)27(3)4/h8,10-13,16,25-26,28H,5-7,9H2,1-4H3/t16-/m1/s1
InChIKeyDYCPTIVMRFRWPY-MRXNPFEDSA-N
XLogP3.93
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 10478354) is 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCCCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1.
What is the InChIKey of 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DYCPTIVMRFRWPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-5-7-9-14-12-18(32-13-14)16(6-2)25-19-20(23(30)22(19)29)26-17-11-8-10-15(21(17)28)24(31)27(3)4/h8,10-13,16,25-26,28H,5-7,9H2,1-4H3/t16-/m1/s1.
What are the key properties of 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 439.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10478354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).