3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide

C23H25N3O4 — CID 45272018

IUPAC3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C23H25N3O4/c1-5-16(14-10-7-6-8-11-14)24-18-19(21(28)20(18)27)25-17-13-9-12-15(22(17)30-4)23(29)26(2)3/h6-13,16,24-25H,5H2,1-4H3/t16-/m1/s1
InChIKeyGJIGGIYJCVHCJD-MRXNPFEDSA-N
MW407.47 g/mol
LogP3.30
Rot. Bonds8

About 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide

3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide (PubChem CID 45272018) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide
PubChem CID45272018
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C23H25N3O4/c1-5-16(14-10-7-6-8-11-14)24-18-19(21(28)20(18)27)25-17-13-9-12-15(22(17)30-4)23(29)26(2)3/h6-13,16,24-25H,5H2,1-4H3/t16-/m1/s1
InChIKeyGJIGGIYJCVHCJD-MRXNPFEDSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide (CID 45272018) is 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2OC)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide?
The InChIKey is GJIGGIYJCVHCJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-16(14-10-7-6-8-11-14)24-18-19(21(28)20(18)27)25-17-13-9-12-15(22(17)30-4)23(29)26(2)3/h6-13,16,24-25H,5H2,1-4H3/t16-/m1/s1.
What are the key properties of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide?
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide has a molecular weight of 407.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 45272018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).