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

C20H41N5O4 — CID 109412460

IUPACtert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CC(=O)NCCOC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H41N5O4/c1-9-21-18(23-14-17(26)22-11-13-28-8)25(7)12-10-16(15(2)3)24-19(27)29-20(4,5)6/h15-16H,9-14H2,1-8H3,(H,21,23)(H,22,26)(H,24,27)
InChIKeyDFFQZLNINAGAAX-UHFFFAOYSA-N
MW415.58 g/mol
LogP1.59
Rot. Bonds11

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

tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109412460) has the molecular formula C20H41N5O4 and a molecular weight of 415.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
PubChem CID109412460
Molecular FormulaC20H41N5O4
Molecular Weight415.58 g/mol
Exact Mass415.32
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CC(=O)NCCOC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H41N5O4/c1-9-21-18(23-14-17(26)22-11-13-28-8)25(7)12-10-16(15(2)3)24-19(27)29-20(4,5)6/h15-16H,9-14H2,1-8H3,(H,21,23)(H,22,26)(H,24,27)
InChIKeyDFFQZLNINAGAAX-UHFFFAOYSA-N
XLogP1.59
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.59
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

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-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413184
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-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175
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-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042740
tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042728
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'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412710
tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412999
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109412460) is tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\CC(=O)NCCOC)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-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The InChIKey is DFFQZLNINAGAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O4/c1-9-21-18(23-14-17(26)22-11-13-28-8)25(7)12-10-16(15(2)3)24-19(27)29-20(4,5)6/h15-16H,9-14H2,1-8H3,(H,21,23)(H,22,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 415.58 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109412460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).