1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride

C8H20ClN5 — CID 176520171

IUPAC1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride
SMILESCCCCN/C(N=C(N)N)=N\CC.Cl
InChIInChI=1S/C8H19N5.ClH/c1-3-5-6-12-8(11-4-2)13-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12,13);1H
InChIKeyKGKMETLQCMSQNT-UHFFFAOYSA-N
MW221.74 g/mol
LogP0.45
Rot. Bonds4

About 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride

1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride (PubChem CID 176520171) has the molecular formula C8H20ClN5 and a molecular weight of 221.74 g/mol. Its IUPAC name is 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride
PubChem CID176520171
Molecular FormulaC8H20ClN5
Molecular Weight221.74 g/mol
Exact Mass221.14
IUPAC Name1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride
SMILESCCCCN/C(N=C(N)N)=N\CC.Cl
InChIInChI=1S/C8H19N5.ClH/c1-3-5-6-12-8(11-4-2)13-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12,13);1H
InChIKeyKGKMETLQCMSQNT-UHFFFAOYSA-N
XLogP0.45
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.74
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
CID 53307927
1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine
CID 53307854
1-butyl-2-methylguanidine;propane
CID 163254942
2-butyl-1-cyclopentyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 53307843
1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride
CID 21414680
2-(diaminomethylideneamino)-N-octylacetamide
CID 126489035
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
pentylthiourea;hydrochloride
CID 87769181
1-butyl-3-methylurea;hydrochloride
CID 20501295
1,2-dibutylguanidine;phosphoric acid
CID 166600390
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea
CID 21414748

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride?
The IUPAC name of 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride (CID 176520171) is 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride.
What is the SMILES notation for 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride?
The canonical SMILES for 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride is CCCCN/C(N=C(N)N)=N\CC.Cl.
What is the InChIKey of 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride?
The InChIKey is KGKMETLQCMSQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.ClH/c1-3-5-6-12-8(11-4-2)13-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12,13);1H.
What are the key properties of 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride?
1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride has a molecular weight of 221.74 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride is sourced from PubChem (CID 176520171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).