tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

C20H38N6O2 — CID 111887163

IUPACtert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H38N6O2/c1-8-21-18(22-10-9-11-23-19(27)28-20(5,6)7)24-13-15(2)14-26-17(4)12-16(3)25-26/h12,15H,8-11,13-14H2,1-7H3,(H,23,27)(H2,21,22,24)
InChIKeyXFFZTOJWDDHGQD-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.61
Rot. Bonds9

About tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887163) has the molecular formula C20H38N6O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887163
Molecular FormulaC20H38N6O2
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Nametert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H38N6O2/c1-8-21-18(22-10-9-11-23-19(27)28-20(5,6)7)24-13-15(2)14-26-17(4)12-16(3)25-26/h12,15H,8-11,13-14H2,1-7H3,(H,23,27)(H2,21,22,24)
InChIKeyXFFZTOJWDDHGQD-UHFFFAOYSA-N
XLogP2.61
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.61
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'}

Analyze tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627728
3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942025
tert-butyl 3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465998
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136042
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111279939
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589265
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407768
1-cyclopropyl-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 110989297
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111887163) is tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCN/C(=N\CC(C)Cn1nc(C)cc1C)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is XFFZTOJWDDHGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2/c1-8-21-18(22-10-9-11-23-19(27)28-20(5,6)7)24-13-15(2)14-26-17(4)12-16(3)25-26/h12,15H,8-11,13-14H2,1-7H3,(H,23,27)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 394.56 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).