lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate

C27H29LiN4O4-2 — CID 177153786

IUPAClithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate
SMILES[CH2-]/N=C\N=[C-]\c1c(/C(=[C-]/C(=O)NCC(=O)OC)OCc2ccccc2)cccc1N1CCCCC1.[Li+]
InChIInChI=1S/C27H29N4O4.Li/c1-28-20-29-17-23-22(12-9-13-24(23)31-14-7-4-8-15-31)25(16-26(32)30-18-27(33)34-2)35-19-21-10-5-3-6-11-21;/h3,5-6,9-13,20H,1,4,7-8,14-15,18-19H2,2H3,(H,30,32);/q-3;+1/b28-20-;
InChIKeyJQMZAMSXWCYSJU-ZOIOKFABSA-N
MW480.49 g/mol
LogP0.45
Rot. Bonds10

About lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate

lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate (PubChem CID 177153786) has the molecular formula C27H29LiN4O4-2 and a molecular weight of 480.49 g/mol. Its IUPAC name is lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namelithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate
PubChem CID177153786
Molecular FormulaC27H29LiN4O4-2
Molecular Weight480.49 g/mol
Exact Mass480.24
IUPAC Namelithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate
SMILES[CH2-]/N=C\N=[C-]\c1c(/C(=[C-]/C(=O)NCC(=O)OC)OCc2ccccc2)cccc1N1CCCCC1.[Li+]
InChIInChI=1S/C27H29N4O4.Li/c1-28-20-29-17-23-22(12-9-13-24(23)31-14-7-4-8-15-31)25(16-26(32)30-18-27(33)34-2)35-19-21-10-5-3-6-11-21;/h3,5-6,9-13,20H,1,4,7-8,14-15,18-19H2,2H3,(H,30,32);/q-3;+1/b28-20-;
InChIKeyJQMZAMSXWCYSJU-ZOIOKFABSA-N
XLogP0.45
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate?
The IUPAC name of lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate (CID 177153786) is lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate.
What is the SMILES notation for lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate?
The canonical SMILES for lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate is [CH2-]/N=C\N=[C-]\c1c(/C(=[C-]/C(=O)NCC(=O)OC)OCc2ccccc2)cccc1N1CCCCC1.[Li+].
What is the InChIKey of lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate?
The InChIKey is JQMZAMSXWCYSJU-ZOIOKFABSA-N. The full InChI is InChI=1S/C27H29N4O4.Li/c1-28-20-29-17-23-22(12-9-13-24(23)31-14-7-4-8-15-31)25(16-26(32)30-18-27(33)34-2)35-19-21-10-5-3-6-11-21;/h3,5-6,9-13,20H,1,4,7-8,14-15,18-19H2,2H3,(H,30,32);/q-3;+1/b28-20-;.
What are the key properties of lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate?
lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate has a molecular weight of 480.49 g/mol, XLogP of 0.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methyl 2-[[3-[2-(methanidyliminomethyliminomethyl)-3-piperidin-1-ylphenyl]-3-phenylmethoxyprop-2-enoyl]amino]acetate is sourced from PubChem (CID 177153786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).