ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate

C18H27N3O3 — CID 25010776

IUPACethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIInChI=1S/C18H27N3O3/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22)
InChIKeyZBSSIYGXZQZYDM-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.94
Rot. Bonds6

About ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate

ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate (PubChem CID 25010776) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate
PubChem CID25010776
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIInChI=1S/C18H27N3O3/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22)
InChIKeyZBSSIYGXZQZYDM-UHFFFAOYSA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate (CID 25010776) is ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate?
The InChIKey is ZBSSIYGXZQZYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate?
ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 25010776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).