ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate

C16H21N3O3 — CID 142175109

IUPACethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C(N)=O)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H21N3O3/c1-2-22-16(21)13-7-9-19(10-8-13)14(17)11-3-5-12(6-4-11)15(18)20/h3-6,13,17H,2,7-10H2,1H3,(H2,18,20)/b17-14-
InChIKeyVERXJKBLFVWWMC-VKAVYKQESA-N
MW303.36 g/mol
LogP1.39
Rot. Bonds4

About ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate

ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate (PubChem CID 142175109) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
PubChem CID142175109
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C(N)=O)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H21N3O3/c1-2-22-16(21)13-7-9-19(10-8-13)14(17)11-3-5-12(6-4-11)15(18)20/h3-6,13,17H,2,7-10H2,1H3,(H2,18,20)/b17-14-
InChIKeyVERXJKBLFVWWMC-VKAVYKQESA-N
XLogP1.39
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 159823414
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 91397695
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate (CID 142175109) is ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate is [H]/N=C(/c1ccc(C(N)=O)cc1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate?
The InChIKey is VERXJKBLFVWWMC-VKAVYKQESA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-22-16(21)13-7-9-19(10-8-13)14(17)11-3-5-12(6-4-11)15(18)20/h3-6,13,17H,2,7-10H2,1H3,(H2,18,20)/b17-14-.
What are the key properties of ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate?
ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate is sourced from PubChem (CID 142175109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).