2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine

C12H19ClN6 — CID 174671590

IUPAC2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine
SMILESCCN(CC)N(C(N)=NC(N)=NCl)c1ccccc1
InChIInChI=1S/C12H19ClN6/c1-3-18(4-2)19(10-8-6-5-7-9-10)12(15)16-11(14)17-13/h5-9H,3-4H2,1-2H3,(H4,14,15,16,17)
InChIKeyKWBXWDZIWLLNRR-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.53
Rot. Bonds4

About 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine

2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine (PubChem CID 174671590) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine.

Molecular Properties

Compound Name2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine
PubChem CID174671590
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine
SMILESCCN(CC)N(C(N)=NC(N)=NCl)c1ccccc1
InChIInChI=1S/C12H19ClN6/c1-3-18(4-2)19(10-8-6-5-7-9-10)12(15)16-11(14)17-13/h5-9H,3-4H2,1-2H3,(H4,14,15,16,17)
InChIKeyKWBXWDZIWLLNRR-UHFFFAOYSA-N
XLogP1.53
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine
CID 66813019
N,N-diethylaniline;hydrazine
CID 161037544
N,N-diethylaniline
CID 7061
CID 161146216
CID 161146216
dichloromethane;N,N-diethylaniline
CID 157472052
1-butyl-2-methyl-1-phenylguanidine
CID 64586951
3-(N-ethylanilino)-2-methylpropanethioamide
CID 43367738
boric acid;dodecakis(N,N-diethylaniline)
CID 172757601
2-(N'-ethylcarbamimidoyl)-1-phenyl-1-piperidin-1-ylguanidine
CID 174723354
4-[N-(diethylamino)anilino]aniline
CID 174589778
1,3-diethyl-1,3-diphenylselenourea
CID 134917239
N-(diethylamino)-N-(methylamino)aniline
CID 154119147

Frequently Asked Questions

What is the IUPAC name of 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine?
The IUPAC name of 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine (CID 174671590) is 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine.
What is the SMILES notation for 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine?
The canonical SMILES for 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine is CCN(CC)N(C(N)=NC(N)=NCl)c1ccccc1.
What is the InChIKey of 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine?
The InChIKey is KWBXWDZIWLLNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6/c1-3-18(4-2)19(10-8-6-5-7-9-10)12(15)16-11(14)17-13/h5-9H,3-4H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine?
2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine has a molecular weight of 282.78 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine is sourced from PubChem (CID 174671590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).