tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C21H32N6O2 — CID 111884699

IUPACtert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H32N6O2/c1-15-18(16(2)27(26-15)17-10-8-7-9-11-17)14-25-19(22-6)23-12-13-24-20(28)29-21(3,4)5/h7-11H,12-14H2,1-6H3,(H,24,28)(H2,22,23,25)
InChIKeyLCSOIFBJBRUUMY-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.68
Rot. Bonds6

About tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884699) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111884699
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Nametert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H32N6O2/c1-15-18(16(2)27(26-15)17-10-8-7-9-11-17)14-25-19(22-6)23-12-13-24-20(28)29-21(3,4)5/h7-11H,12-14H2,1-6H3,(H,24,28)(H2,22,23,25)
InChIKeyLCSOIFBJBRUUMY-UHFFFAOYSA-N
XLogP2.68
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
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

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900584
tert-butyl N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31794007
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217550
1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111177128
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845504
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377629
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111949639
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880723
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111884699) is tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is LCSOIFBJBRUUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-15-18(16(2)27(26-15)17-10-8-7-9-11-17)14-25-19(22-6)23-12-13-24-20(28)29-21(3,4)5/h7-11H,12-14H2,1-6H3,(H,24,28)(H2,22,23,25).
What are the key properties of tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 400.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).