tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C17H35N5O5 — CID 155000316

IUPACtert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCN(C)C(O)N(C)CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N5O5/c1-10-21(8)15(25)22(9)11-18-12(19-13(23)26-16(2,3)4)20-14(24)27-17(5,6)7/h15,25H,10-11H2,1-9H3,(H2,18,19,20,23,24)
InChIKeyMTONQKMUPKNYKL-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.51
Rot. Bonds5

About tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 155000316) has the molecular formula C17H35N5O5 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID155000316
Molecular FormulaC17H35N5O5
Molecular Weight389.50 g/mol
Exact Mass389.26
IUPAC Nametert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCN(C)C(O)N(C)CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N5O5/c1-10-21(8)15(25)22(9)11-18-12(19-13(23)26-16(2,3)4)20-14(24)27-17(5,6)7/h15,25H,10-11H2,1-9H3,(H2,18,19,20,23,24)
InChIKeyMTONQKMUPKNYKL-UHFFFAOYSA-N
XLogP1.51
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 155000316) is tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCN(C)C(O)N(C)CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is MTONQKMUPKNYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O5/c1-10-21(8)15(25)22(9)11-18-12(19-13(23)26-16(2,3)4)20-14(24)27-17(5,6)7/h15,25H,10-11H2,1-9H3,(H2,18,19,20,23,24).
What are the key properties of tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 155000316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).