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

C18H28ClN3O3 — CID 25010775

IUPACethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1.Cl
InChIInChI=1S/C18H27N3O3.ClH/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);1H
InChIKeyXKJQVUIXSBOCPP-UHFFFAOYSA-N
MW369.89 g/mol
LogP2.36
Rot. Bonds6

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

ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride (PubChem CID 25010775) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride
PubChem CID25010775
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Nameethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1.Cl
InChIInChI=1S/C18H27N3O3.ClH/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);1H
InChIKeyXKJQVUIXSBOCPP-UHFFFAOYSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 52.36
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;hydrochloride?
The IUPAC name of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride (CID 25010775) is ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride is CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1.Cl.
What is the InChIKey of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
The InChIKey is XKJQVUIXSBOCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.ClH/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);1H.
What are the key properties of ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 2.36, 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;hydrochloride is sourced from PubChem (CID 25010775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).