ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate

C23H33N3O3 — CID 22975768

IUPACethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C23H33N3O3/c1-2-29-20(27)8-3-17-9-11-23(12-10-17)13-15-26(16-14-23)22(28)19-6-4-18(5-7-19)21(24)25/h4-7,17H,2-3,8-16H2,1H3,(H3,24,25)
InChIKeyNEANFFJUBBOUND-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.73
Rot. Bonds6

About ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate

ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate (PubChem CID 22975768) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
PubChem CID22975768
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nameethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C23H33N3O3/c1-2-29-20(27)8-3-17-9-11-23(12-10-17)13-15-26(16-14-23)22(28)19-6-4-18(5-7-19)21(24)25/h4-7,17H,2-3,8-16H2,1H3,(H3,24,25)
InChIKeyNEANFFJUBBOUND-UHFFFAOYSA-N
XLogP3.73
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate (CID 22975768) is ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate is [H]/N=C(\N)c1ccc(C(=O)N2CCC3(CCC(CCC(=O)OCC)CC3)CC2)cc1.
What is the InChIKey of ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate?
The InChIKey is NEANFFJUBBOUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-2-29-20(27)8-3-17-9-11-23(12-10-17)13-15-26(16-14-23)22(28)19-6-4-18(5-7-19)21(24)25/h4-7,17H,2-3,8-16H2,1H3,(H3,24,25).
What are the key properties of ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate?
ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate has a molecular weight of 399.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate is sourced from PubChem (CID 22975768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).