1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide

C27H36N4O4 — CID 91555277

IUPAC1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
SMILESCCc1ccc(C(=O)NOCC2(C(=O)NCc3ccccc3CC)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C27H36N4O4/c1-3-20-9-11-22(12-10-20)25(33)30-35-19-27(13-15-31(16-14-27)24(32)17-28)26(34)29-18-23-8-6-5-7-21(23)4-2/h5-12H,3-4,13-19,28H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMYKHGMDVYOJVTN-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.36
Rot. Bonds10

About 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide

1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 91555277) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
PubChem CID91555277
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
SMILESCCc1ccc(C(=O)NOCC2(C(=O)NCc3ccccc3CC)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C27H36N4O4/c1-3-20-9-11-22(12-10-20)25(33)30-35-19-27(13-15-31(16-14-27)24(32)17-28)26(34)29-18-23-8-6-5-7-21(23)4-2/h5-12H,3-4,13-19,28H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyMYKHGMDVYOJVTN-UHFFFAOYSA-N
XLogP2.36
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide (CID 91555277) is 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide is CCc1ccc(C(=O)NOCC2(C(=O)NCc3ccccc3CC)CCN(C(=O)CN)CC2)cc1.
What is the InChIKey of 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is MYKHGMDVYOJVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-3-20-9-11-22(12-10-20)25(33)30-35-19-27(13-15-31(16-14-27)24(32)17-28)26(34)29-18-23-8-6-5-7-21(23)4-2/h5-12H,3-4,13-19,28H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide?
1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91555277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).