ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H28N6O2 — CID 111328454

IUPACethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H28N6O2/c1-3-28-20(27)25-12-9-16(10-13-25)23-19(21-2)22-15-17-11-14-26(24-17)18-7-5-4-6-8-18/h4-8,11,14,16H,3,9-10,12-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyZINWHWZRZCSOEE-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.16
Rot. Bonds5

About ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328454) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328454
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nameethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H28N6O2/c1-3-28-20(27)25-12-9-16(10-13-25)23-19(21-2)22-15-17-11-14-26(24-17)18-7-5-4-6-8-18/h4-8,11,14,16H,3,9-10,12-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyZINWHWZRZCSOEE-UHFFFAOYSA-N
XLogP2.16
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018098
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799
ethyl 4-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330270
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914867
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328454) is ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZINWHWZRZCSOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-3-28-20(27)25-12-9-16(10-13-25)23-19(21-2)22-15-17-11-14-26(24-17)18-7-5-4-6-8-18/h4-8,11,14,16H,3,9-10,12-13,15H2,1-2H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).