tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate

C7H16N4O2 — CID 87503014

IUPACtert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
SMILES[H]/N=C(\N)C(N)NC(=O)OC(C)(C)C
InChIInChI=1S/C7H16N4O2/c1-7(2,3)13-6(12)11-5(10)4(8)9/h5H,10H2,1-3H3,(H3,8,9)(H,11,12)
InChIKeyAKKDGYPVKONARF-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.27
Rot. Bonds2

About tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate

tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate (PubChem CID 87503014) has the molecular formula C7H16N4O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
PubChem CID87503014
Molecular FormulaC7H16N4O2
Molecular Weight188.23 g/mol
Exact Mass188.13
IUPAC Nametert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
SMILES[H]/N=C(\N)C(N)NC(=O)OC(C)(C)C
InChIInChI=1S/C7H16N4O2/c1-7(2,3)13-6(12)11-5(10)4(8)9/h5H,10H2,1-3H3,(H3,8,9)(H,11,12)
InChIKeyAKKDGYPVKONARF-UHFFFAOYSA-N
XLogP-0.27
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
CID 61428279
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
CID 137320121
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate
CID 162368164
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
(4-amino-4-imino-2,3-dimethylbutan-2-yl) carbamate
CID 174596017
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate?
The IUPAC name of tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate (CID 87503014) is tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate is [H]/N=C(\N)C(N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate?
The InChIKey is AKKDGYPVKONARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2/c1-7(2,3)13-6(12)11-5(10)4(8)9/h5H,10H2,1-3H3,(H3,8,9)(H,11,12).
What are the key properties of tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate?
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate has a molecular weight of 188.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate is sourced from PubChem (CID 87503014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).