1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine

C9H12ClN5 — CID 24839284

IUPAC1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(Cl)cc1)/C(N)=N/[H]
InChIInChI=1S/C9H12ClN5/c10-7-3-1-6(2-4-7)5-15(8(11)12)9(13)14/h1-4H,5H2,(H3,11,12)(H3,13,14)
InChIKeyJXEBULAFFOLMJW-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.93
Rot. Bonds2

About 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine

1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine (PubChem CID 24839284) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine
PubChem CID24839284
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(Cl)cc1)/C(N)=N/[H]
InChIInChI=1S/C9H12ClN5/c10-7-3-1-6(2-4-7)5-15(8(11)12)9(13)14/h1-4H,5H2,(H3,11,12)(H3,13,14)
InChIKeyJXEBULAFFOLMJW-UHFFFAOYSA-N
XLogP0.93
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.93
H-Bond Donors ≤ 54
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-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid
CID 24839283
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-ethylguanidine;hydrochloride
CID 24839273
1-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine
CID 139746204
1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-methylguanidine
CID 142934352
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
N-carbamoyl-N-[(4-chlorophenyl)methyl]-2-hydroxyacetamide
CID 174544580
3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996572
1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea
CID 163668596
1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine
CID 67840275
1-(4-chlorophenyl)-1-phenylguanidine
CID 138104266
1,1-dibenzylguanidine
CID 9487
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine?
The IUPAC name of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine (CID 24839284) is 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine.
What is the SMILES notation for 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine?
The canonical SMILES for 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine is [H]/N=C(\N)N(Cc1ccc(Cl)cc1)/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine?
The InChIKey is JXEBULAFFOLMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c10-7-3-1-6(2-4-7)5-15(8(11)12)9(13)14/h1-4H,5H2,(H3,11,12)(H3,13,14).
What are the key properties of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine?
1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine has a molecular weight of 225.68 g/mol, XLogP of 0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine is sourced from PubChem (CID 24839284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).