2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride

C11H17Cl2N5O — CID 11957305

IUPAC2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCCOc1ccc(C/N=C(\N)N=C(N)N)cc1Cl.Cl
InChIInChI=1S/C11H16ClN5O.ClH/c1-2-18-9-4-3-7(5-8(9)12)6-16-11(15)17-10(13)14;/h3-5H,2,6H2,1H3,(H6,13,14,15,16,17);1H
InChIKeyWEAYMMLYVVWHLH-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.25
Rot. Bonds4

About 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride

2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 11957305) has the molecular formula C11H17Cl2N5O and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID11957305
Molecular FormulaC11H17Cl2N5O
Molecular Weight306.20 g/mol
Exact Mass305.08
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCCOc1ccc(C/N=C(\N)N=C(N)N)cc1Cl.Cl
InChIInChI=1S/C11H16ClN5O.ClH/c1-2-18-9-4-3-7(5-8(9)12)6-16-11(15)17-10(13)14;/h3-5H,2,6H2,1H3,(H6,13,14,15,16,17);1H
InChIKeyWEAYMMLYVVWHLH-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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

N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
CID 122096001
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 2896331
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
1-(diaminomethylidene)-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)guanidine;hydrochloride
CID 162334537
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
CID 115168646
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
2-chloro-1-ethoxy-4-[(E)-3-methoxyprop-2-enyl]benzene
CID 171624959

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride (CID 11957305) is 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride is CCOc1ccc(C/N=C(\N)N=C(N)N)cc1Cl.Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is WEAYMMLYVVWHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O.ClH/c1-2-18-9-4-3-7(5-8(9)12)6-16-11(15)17-10(13)14;/h3-5H,2,6H2,1H3,(H6,13,14,15,16,17);1H.
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 306.20 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 11957305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).