[2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate

C28H39N5O3 — CID 146315088

IUPAC[2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N(/C(N=C(N(C)C)N(C)C)=N\C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIInChI=1S/C28H39N5O3/c1-10-24(34)36-23-18-14-17-22(25(23)26(35)21-15-12-11-13-16-21)33(20(4)5)27(29-19(2)3)30-28(31(6)7)32(8)9/h11-20H,10H2,1-9H3/b29-27-
InChIKeySKKZWHGBIFOVBG-OHYPFYFLSA-N
MW493.65 g/mol
LogP4.69
Rot. Bonds7

About [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate

[2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate (PubChem CID 146315088) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate.

Molecular Properties

Compound Name[2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate
PubChem CID146315088
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name[2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N(/C(N=C(N(C)C)N(C)C)=N\C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIInChI=1S/C28H39N5O3/c1-10-24(34)36-23-18-14-17-22(25(23)26(35)21-15-12-11-13-16-21)33(20(4)5)27(29-19(2)3)30-28(31(6)7)32(8)9/h11-20H,10H2,1-9H3/b29-27-
InChIKeySKKZWHGBIFOVBG-OHYPFYFLSA-N
XLogP4.69
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate?
The IUPAC name of [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate (CID 146315088) is [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate.
What is the SMILES notation for [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate?
The canonical SMILES for [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate is CCC(=O)Oc1cccc(N(/C(N=C(N(C)C)N(C)C)=N\C(C)C)C(C)C)c1C(=O)c1ccccc1.
What is the InChIKey of [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate?
The InChIKey is SKKZWHGBIFOVBG-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-10-24(34)36-23-18-14-17-22(25(23)26(35)21-15-12-11-13-16-21)33(20(4)5)27(29-19(2)3)30-28(31(6)7)32(8)9/h11-20H,10H2,1-9H3/b29-27-.
What are the key properties of [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate?
[2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate has a molecular weight of 493.65 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyl-3-[[N-[bis(dimethylamino)methylidene]-N'-propan-2-ylcarbamimidoyl]-propan-2-ylamino]phenyl] propanoate is sourced from PubChem (CID 146315088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).