tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate

C13H26N4O3 — CID 22027799

IUPACtert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate
SMILES[H]/N=C(\N)N(CCCCC(=O)NCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N4O3/c1-5-16-10(18)8-6-7-9-17(11(14)15)12(19)20-13(2,3)4/h5-9H2,1-4H3,(H3,14,15)(H,16,18)
InChIKeyWVGDSJFQMVWCDX-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.42
Rot. Bonds6

About tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate

tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate (PubChem CID 22027799) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate
PubChem CID22027799
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Nametert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate
SMILES[H]/N=C(\N)N(CCCCC(=O)NCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N4O3/c1-5-16-10(18)8-6-7-9-17(11(14)15)12(19)20-13(2,3)4/h5-9H2,1-4H3,(H3,14,15)(H,16,18)
InChIKeyWVGDSJFQMVWCDX-UHFFFAOYSA-N
XLogP1.42
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate (CID 22027799) is tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate is [H]/N=C(\N)N(CCCCC(=O)NCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate?
The InChIKey is WVGDSJFQMVWCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-5-16-10(18)8-6-7-9-17(11(14)15)12(19)20-13(2,3)4/h5-9H2,1-4H3,(H3,14,15)(H,16,18).
What are the key properties of tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate?
tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate has a molecular weight of 286.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-carbamimidoyl-N-[5-(ethylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 22027799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).