1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine

C16H27N5 — CID 89147471

IUPAC1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine
SMILESCCCCN(CC)/C(N=C(N)N)=N/CCc1ccccc1
InChIInChI=1S/C16H27N5/c1-3-5-13-21(4-2)16(20-15(17)18)19-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H4,17,18,19,20)
InChIKeyFYDXRRLSDBUTRO-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.98
Rot. Bonds7

About 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine

1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine (PubChem CID 89147471) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine
PubChem CID89147471
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine
SMILESCCCCN(CC)/C(N=C(N)N)=N/CCc1ccccc1
InChIInChI=1S/C16H27N5/c1-3-5-13-21(4-2)16(20-15(17)18)19-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H4,17,18,19,20)
InChIKeyFYDXRRLSDBUTRO-UHFFFAOYSA-N
XLogP1.98
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
1-[amino-(diaminomethylideneamino)methylidene]-2-(2-phenylethyl)guanidine
CID 154046017
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride
CID 657277
1-benzyl-1-ethyl-2-(N'-octylcarbamimidoyl)guanidine
CID 86657183
butylbenzene;hydroxylamine
CID 175142403
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
N'-(3-phenylpropyl)propanimidamide
CID 62049417
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
1-octan-2-yl-2-(2-phenylethyl)guanidine
CID 10870662
hexylbenzene;hydrogen peroxide
CID 90001206
N-(2-aminoethyl)-N-butyl-4-phenylbutanamide
CID 63754072

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine (CID 89147471) is 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine is CCCCN(CC)/C(N=C(N)N)=N/CCc1ccccc1.
What is the InChIKey of 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine?
The InChIKey is FYDXRRLSDBUTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-3-5-13-21(4-2)16(20-15(17)18)19-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine?
1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine has a molecular weight of 289.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(diaminomethylidene)-1-ethyl-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 89147471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).