tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine

C9H23N7O2 — CID 158640950

IUPACtert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
SMILESCC(C)(C)OC(=O)NCCN=C(N)N.[H]N=C(N)N
InChIInChI=1S/C8H18N4O2.CH5N3/c1-8(2,3)14-7(13)12-5-4-11-6(9)10;2-1(3)4/h4-5H2,1-3H3,(H,12,13)(H4,9,10,11);(H5,2,3,4)
InChIKeyIAJKBDCCJUMPFV-UHFFFAOYSA-N
MW261.33 g/mol
LogP-1.38
Rot. Bonds3

About tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine

tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine (PubChem CID 158640950) has the molecular formula C9H23N7O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine.

Molecular Properties

Compound Nametert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
PubChem CID158640950
Molecular FormulaC9H23N7O2
Molecular Weight261.33 g/mol
Exact Mass261.19
IUPAC Nametert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
SMILESCC(C)(C)OC(=O)NCCN=C(N)N.[H]N=C(N)N
InChIInChI=1S/C8H18N4O2.CH5N3/c1-8(2,3)14-7(13)12-5-4-11-6(9)10;2-1(3)4/h4-5H2,1-3H3,(H,12,13)(H4,9,10,11);(H5,2,3,4)
InChIKeyIAJKBDCCJUMPFV-UHFFFAOYSA-N
XLogP-1.38
TPSA178.62 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
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-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
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tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
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methyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
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tert-butyl N-(2-carbamoyloxyethyl)carbamate
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tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
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tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
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tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
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tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine?
The IUPAC name of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine (CID 158640950) is tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine.
What is the SMILES notation for tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine?
The canonical SMILES for tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine is CC(C)(C)OC(=O)NCCN=C(N)N.[H]N=C(N)N.
What is the InChIKey of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine?
The InChIKey is IAJKBDCCJUMPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2.CH5N3/c1-8(2,3)14-7(13)12-5-4-11-6(9)10;2-1(3)4/h4-5H2,1-3H3,(H,12,13)(H4,9,10,11);(H5,2,3,4).
What are the key properties of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine?
tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine has a molecular weight of 261.33 g/mol, XLogP of -1.38, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine is sourced from PubChem (CID 158640950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).