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

C22H32N6O2 — CID 111162834

IUPACethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCc2cn(-c3ccccc3)nc2C)CC1
InChIInChI=1S/C22H32N6O2/c1-4-30-22(29)27-15-13-26(14-16-27)21(23-3)24-12-8-9-19-17-28(25-18(19)2)20-10-6-5-7-11-20/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H,23,24)
InChIKeyQJBCZMBJJXBKMG-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.46
Rot. Bonds6

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

ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162834) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162834
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nameethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCc2cn(-c3ccccc3)nc2C)CC1
InChIInChI=1S/C22H32N6O2/c1-4-30-22(29)27-15-13-26(14-16-27)21(23-3)24-12-8-9-19-17-28(25-18(19)2)20-10-6-5-7-11-20/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H,23,24)
InChIKeyQJBCZMBJJXBKMG-UHFFFAOYSA-N
XLogP2.46
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]thiomorpholine-4-carboximidamide
CID 109485458
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746044
ethyl (3R)-3-hydroxy-4-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-4-oxobutanoate
CID 124734868
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
2-ethoxy-N-[2-[3-(3-methyl-1-phenylpyrazol-4-yl)propylamino]-2-oxoethyl]benzamide
CID 46426764
1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110953005
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 55719016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162834) is ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCc2cn(-c3ccccc3)nc2C)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is QJBCZMBJJXBKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-30-22(29)27-15-13-26(14-16-27)21(23-3)24-12-8-9-19-17-28(25-18(19)2)20-10-6-5-7-11-20/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).