tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid

C13H24N4O2 — CID 57364794

IUPACtert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid
SMILESCC(C)(C)N(CCC#CCCCN=C(N)N)C(=O)O
InChIInChI=1S/C13H24N4O2/c1-13(2,3)17(12(18)19)10-8-6-4-5-7-9-16-11(14)15/h5,7-10H2,1-3H3,(H,18,19)(H4,14,15,16)
InChIKeyOQBMMSTWJZDOGE-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.21
Rot. Bonds5

About tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid

tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid (PubChem CID 57364794) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid
PubChem CID57364794
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nametert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid
SMILESCC(C)(C)N(CCC#CCCCN=C(N)N)C(=O)O
InChIInChI=1S/C13H24N4O2/c1-13(2,3)17(12(18)19)10-8-6-4-5-7-9-16-11(14)15/h5,7-10H2,1-3H3,(H,18,19)(H4,14,15,16)
InChIKeyOQBMMSTWJZDOGE-UHFFFAOYSA-N
XLogP1.21
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid
CID 118380303
2-aminooxyethyl(tert-butyl)carbamic acid
CID 86619024
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
tert-butyl-[3-(methylamino)propyl]carbamic acid
CID 118379406
2-pent-4-ynylguanidine
CID 103696922
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-[4-[methyl(2-oxobutyl)amino]butyl]guanidine
CID 167242341
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814
2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
CID 172565564
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid?
The IUPAC name of tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid (CID 57364794) is tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid.
What is the SMILES notation for tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid?
The canonical SMILES for tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid is CC(C)(C)N(CCC#CCCCN=C(N)N)C(=O)O.
What is the InChIKey of tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid?
The InChIKey is OQBMMSTWJZDOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-13(2,3)17(12(18)19)10-8-6-4-5-7-9-16-11(14)15/h5,7-10H2,1-3H3,(H,18,19)(H4,14,15,16).
What are the key properties of tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid?
tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid has a molecular weight of 268.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[7-(diaminomethylideneamino)hept-3-ynyl]carbamic acid is sourced from PubChem (CID 57364794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).