(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate

C25H30N4O4 — CID 67879918

IUPAC(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCC(C(C)(C)C(=O)OCC(N)=O)CC3)cc2)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,24(32)33-15-21(26)30)20-11-13-29(14-12-20)23(31)19-9-5-17(6-10-19)16-3-7-18(8-4-16)22(27)28/h3-10,20H,11-15H2,1-2H3,(H2,26,30)(H3,27,28)
InChIKeyNAQIWWSWHPHNTK-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.54
Rot. Bonds7

About (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate

(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate (PubChem CID 67879918) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
PubChem CID67879918
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCC(C(C)(C)C(=O)OCC(N)=O)CC3)cc2)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,24(32)33-15-21(26)30)20-11-13-29(14-12-20)23(31)19-9-5-17(6-10-19)16-3-7-18(8-4-16)22(27)28/h3-10,20H,11-15H2,1-2H3,(H2,26,30)(H3,27,28)
InChIKeyNAQIWWSWHPHNTK-UHFFFAOYSA-N
XLogP2.54
TPSA139.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 67879973
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
CID 22975768
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 162319671
2-[4-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy]acetamide
CID 119129466
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
CID 139633151
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
N-(4-carbamimidoylphenyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163158

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate (CID 67879918) is (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate is [H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCC(C(C)(C)C(=O)OCC(N)=O)CC3)cc2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate?
The InChIKey is NAQIWWSWHPHNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,24(32)33-15-21(26)30)20-11-13-29(14-12-20)23(31)19-9-5-17(6-10-19)16-3-7-18(8-4-16)22(27)28/h3-10,20H,11-15H2,1-2H3,(H2,26,30)(H3,27,28).
What are the key properties of (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate?
(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate has a molecular weight of 450.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 67879918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).