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

C19H31N5O2 — CID 111329164

IUPACethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCN(C)c2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-4-26-19(25)24-13-10-16(11-14-24)22-18(20-2)21-12-15-23(3)17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyIZNAWQHYZKGJCH-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.91
Rot. Bonds6

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

ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329164) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329164
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nameethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCN(C)c2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-4-26-19(25)24-13-10-16(11-14-24)22-18(20-2)21-12-15-23(3)17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyIZNAWQHYZKGJCH-UHFFFAOYSA-N
XLogP1.91
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.91
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'}

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Related Compounds

ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N-[2-(benzenesulfinyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785132
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329658
ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111838339
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329164) is ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCN(C)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is IZNAWQHYZKGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-4-26-19(25)24-13-10-16(11-14-24)22-18(20-2)21-12-15-23(3)17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).