tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate

C13H27N5O2 — CID 126595824

IUPACtert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate
SMILESCCCC/N=C(\N)N/C=C(\N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N5O2/c1-5-6-7-16-11(15)17-8-10(14)9-18-12(19)20-13(2,3)4/h8H,5-7,9,14H2,1-4H3,(H,18,19)(H3,15,16,17)/b10-8-
InChIKeyRHNJOGRWGXZKBP-NTMALXAHSA-N
MW285.39 g/mol
LogP1.02
Rot. Bonds6

About tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate

tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate (PubChem CID 126595824) has the molecular formula C13H27N5O2 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate
PubChem CID126595824
Molecular FormulaC13H27N5O2
Molecular Weight285.39 g/mol
Exact Mass285.22
IUPAC Nametert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate
SMILESCCCC/N=C(\N)N/C=C(\N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N5O2/c1-5-6-7-16-11(15)17-8-10(14)9-18-12(19)20-13(2,3)4/h8H,5-7,9,14H2,1-4H3,(H,18,19)(H3,15,16,17)/b10-8-
InChIKeyRHNJOGRWGXZKBP-NTMALXAHSA-N
XLogP1.02
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.02
H-Bond Donors ≤ 54
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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Related Compounds

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tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
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tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
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CID 54136324
tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate
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tert-butyl N-(N-butyl-C-ethylcarbonimidoyl)carbamate
CID 123154029
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CID 153346289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate (CID 126595824) is tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate is CCCC/N=C(\N)N/C=C(\N)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate?
The InChIKey is RHNJOGRWGXZKBP-NTMALXAHSA-N. The full InChI is InChI=1S/C13H27N5O2/c1-5-6-7-16-11(15)17-8-10(14)9-18-12(19)20-13(2,3)4/h8H,5-7,9,14H2,1-4H3,(H,18,19)(H3,15,16,17)/b10-8-.
What are the key properties of tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate has a molecular weight of 285.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate is sourced from PubChem (CID 126595824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).