2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride

C11H17Cl2N5O — CID 162339868

IUPAC2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCOc1cc(Cl)ccc1CC/N=C(\N)N=C(N)N.Cl
InChIInChI=1S/C11H16ClN5O.ClH/c1-18-9-6-8(12)3-2-7(9)4-5-16-11(15)17-10(13)14;/h2-3,6H,4-5H2,1H3,(H6,13,14,15,16,17);1H
InChIKeyYKSARMMCOPDHCW-UHFFFAOYSA-N
MW306.20 g/mol
LogP0.90
Rot. Bonds4

About 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride

2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 162339868) has the molecular formula C11H17Cl2N5O and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID162339868
Molecular FormulaC11H17Cl2N5O
Molecular Weight306.20 g/mol
Exact Mass305.08
IUPAC Name2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCOc1cc(Cl)ccc1CC/N=C(\N)N=C(N)N.Cl
InChIInChI=1S/C11H16ClN5O.ClH/c1-18-9-6-8(12)3-2-7(9)4-5-16-11(15)17-10(13)14;/h2-3,6H,4-5H2,1H3,(H6,13,14,15,16,17);1H
InChIKeyYKSARMMCOPDHCW-UHFFFAOYSA-N
XLogP0.90
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(diaminomethylidene)-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 114165563
2-[2-(5-chloro-2-methoxyphenyl)ethyl]guanidine
CID 95447663
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
CID 82284451
4-chloro-2-methoxy-N'-(2-methoxyethyl)benzenecarboximidamide
CID 106819902
1-[2-(4-chloro-2-methoxyphenyl)ethyl]cyclopropan-1-amine
CID 105483503
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
2-(4-chloro-2-methoxyphenyl)ethanesulfonyl chloride
CID 83742577
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110029294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride (CID 162339868) is 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride is COc1cc(Cl)ccc1CC/N=C(\N)N=C(N)N.Cl.
What is the InChIKey of 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is YKSARMMCOPDHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O.ClH/c1-18-9-6-8(12)3-2-7(9)4-5-16-11(15)17-10(13)14;/h2-3,6H,4-5H2,1H3,(H6,13,14,15,16,17);1H.
What are the key properties of 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 306.20 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 162339868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).