1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine

C12H17Cl2N5 — CID 118466353

IUPAC1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)N/C(N)=N/CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2N5/c1-16-12(17-2)19-11(15)18-6-5-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyPTLCKTRLYPYOMD-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.65
Rot. Bonds3

About 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine

1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine (PubChem CID 118466353) has the molecular formula C12H17Cl2N5 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine
PubChem CID118466353
Molecular FormulaC12H17Cl2N5
Molecular Weight302.21 g/mol
Exact Mass301.09
IUPAC Name1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)N/C(N)=N/CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2N5/c1-16-12(17-2)19-11(15)18-6-5-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyPTLCKTRLYPYOMD-UHFFFAOYSA-N
XLogP1.65
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.65
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

Olanexidine
CID 636391
5-(3,4-Dichlorophenyl)-1,4-dihydropyrimidin-2-amine
CID 162673140
1-(Diaminomethylidene)-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 11426470
1-[2-(3,4-Dichlorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 135386343
Olanexidine Hydrochloride
CID 636390
Olanexidine hydrochloride anhydrous
CID 6918362
Guanidine, (3,4-dichlorobenzyl)-
CID 39441
N'-[2-[2-(3,4-dichlorophenyl)ethylamino]ethyl]ethane-1,2-diamine
CID 10107472
N-[2-(3,4-Dichloro-phenyl)-ethyl]-N,N''-dimethyl-ethane-1,2-diamine
CID 15113300
1,2-Ethanediamine, Na(2)-[2-(3,4-dichlorophenyl)ethyl]-N,N-dimethyl-
CID 15113309
Acetamidine, 2-(3,4-dichlorophenyl)-N,N'-diethyl-, monohydrochloride
CID 42762
(3,4-Dichlorophenyl)-N,N'-diethylethanimidamide--hydrogen chloride (1/1)
CID 45260166

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine (CID 118466353) is 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine is C/N=C(\NC)N/C(N)=N/CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine?
The InChIKey is PTLCKTRLYPYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N5/c1-16-12(17-2)19-11(15)18-6-5-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine?
1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine has a molecular weight of 302.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[2-(3,4-dichlorophenyl)ethyl]carbamimidoyl]-2,3-dimethylguanidine is sourced from PubChem (CID 118466353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).