tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate

C20H41N5O2 — CID 109413135

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(/NCC1CCN(C)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H41N5O2/c1-15(2)17(23-19(26)27-20(3,4)5)10-12-25(8)18(21-6)22-13-16-9-11-24(7)14-16/h15-17H,9-14H2,1-8H3,(H,21,22)(H,23,26)
InChIKeyKIMBIZRFJHKKEJ-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.38
Rot. Bonds7

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate (PubChem CID 109413135) has the molecular formula C20H41N5O2 and a molecular weight of 383.58 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
PubChem CID109413135
Molecular FormulaC20H41N5O2
Molecular Weight383.58 g/mol
Exact Mass383.33
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(/NCC1CCN(C)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H41N5O2/c1-15(2)17(23-19(26)27-20(3,4)5)10-12-25(8)18(21-6)22-13-16-9-11-24(7)14-16/h15-17H,9-14H2,1-8H3,(H,21,22)(H,23,26)
InChIKeyKIMBIZRFJHKKEJ-UHFFFAOYSA-N
XLogP2.38
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413244
tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413132
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412774
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413102
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412934
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412116
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412151
tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042742
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412374
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-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate (CID 109413135) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate is C/N=C(/NCC1CCN(C)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The InChIKey is KIMBIZRFJHKKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2/c1-15(2)17(23-19(26)27-20(3,4)5)10-12-25(8)18(21-6)22-13-16-9-11-24(7)14-16/h15-17H,9-14H2,1-8H3,(H,21,22)(H,23,26).
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate has a molecular weight of 383.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 109413135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).