ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H34IN5O2 — CID 111062200

IUPACethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN(CC)c2ccccc2C)CC1.I
InChIInChI=1S/C20H33N5O2.HI/c1-4-24(18-9-7-6-8-16(18)3)15-12-22-19(21)23-17-10-13-25(14-11-17)20(26)27-5-2;/h6-9,17H,4-5,10-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyKXCVDXDGRYUUNY-UHFFFAOYSA-N
MW503.43 g/mol
LogP2.96
Rot. Bonds7

About ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111062200) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111062200
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Nameethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN(CC)c2ccccc2C)CC1.I
InChIInChI=1S/C20H33N5O2.HI/c1-4-24(18-9-7-6-8-16(18)3)15-12-22-19(21)23-17-10-13-25(14-11-17)20(26)27-5-2;/h6-9,17H,4-5,10-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyKXCVDXDGRYUUNY-UHFFFAOYSA-N
XLogP2.96
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 52.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[3-(N-acetyl-2-methylanilino)propanoylamino]piperidine-1-carboxylate
CID 113123590
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804315
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111066036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111062200) is ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCN(CC)c2ccccc2C)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KXCVDXDGRYUUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-4-24(18-9-7-6-8-16(18)3)15-12-22-19(21)23-17-10-13-25(14-11-17)20(26)27-5-2;/h6-9,17H,4-5,10-15H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(N-ethyl-2-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111062200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).