tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate

C20H36N6O3 — CID 111655982

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C20H36N6O3/c1-7-21-17(23-14-20(5,28)15-12-24-25(6)13-15)22-10-11-26(16-8-9-16)18(27)29-19(2,3)4/h12-13,16,28H,7-11,14H2,1-6H3,(H2,21,22,23)
InChIKeySSTHOKHNRFFBRI-UHFFFAOYSA-N
MW408.55 g/mol
LogP1.58
Rot. Bonds8

About tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111655982) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111655982
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C20H36N6O3/c1-7-21-17(23-14-20(5,28)15-12-24-25(6)13-15)22-10-11-26(16-8-9-16)18(27)29-19(2,3)4/h12-13,16,28H,7-11,14H2,1-6H3,(H2,21,22,23)
InChIKeySSTHOKHNRFFBRI-UHFFFAOYSA-N
XLogP1.58
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111656011
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111656448
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655615
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111956205
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111656368
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111657582
3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111656341
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787
ethyl 7-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]heptanoate
CID 111655692
1-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111656902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate (CID 111655982) is tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is SSTHOKHNRFFBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-7-21-17(23-14-20(5,28)15-12-24-25(6)13-15)22-10-11-26(16-8-9-16)18(27)29-19(2,3)4/h12-13,16,28H,7-11,14H2,1-6H3,(H2,21,22,23).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 408.55 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).