tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C20H37N7O4 — CID 109412655

IUPACtert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CCn1cc([N+](=O)[O-])cn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H37N7O4/c1-8-21-18(22-10-12-26-14-16(13-23-26)27(29)30)25(7)11-9-17(15(2)3)24-19(28)31-20(4,5)6/h13-15,17H,8-12H2,1-7H3,(H,21,22)(H,24,28)
InChIKeyHIGRIPJOLSNYRX-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.63
Rot. Bonds10

About tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109412655) has the molecular formula C20H37N7O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
PubChem CID109412655
Molecular FormulaC20H37N7O4
Molecular Weight439.56 g/mol
Exact Mass439.29
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CCn1cc([N+](=O)[O-])cn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H37N7O4/c1-8-21-18(22-10-12-26-14-16(13-23-26)27(29)30)25(7)11-9-17(15(2)3)24-19(28)31-20(4,5)6/h13-15,17H,8-12H2,1-7H3,(H,21,22)(H,24,28)
InChIKeyHIGRIPJOLSNYRX-UHFFFAOYSA-N
XLogP2.63
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]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

tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871
tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188
tert-butyl N-[1-[[N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412447
tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412702
tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413184
3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497906
tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412353
tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413171
tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412881
tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412718
tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109412655) is tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\CCn1cc([N+](=O)[O-])cn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The InChIKey is HIGRIPJOLSNYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O4/c1-8-21-18(22-10-12-26-14-16(13-23-26)27(29)30)25(7)11-9-17(15(2)3)24-19(28)31-20(4,5)6/h13-15,17H,8-12H2,1-7H3,(H,21,22)(H,24,28).
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).