3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine

C12H20N5O3P — CID 58600316

IUPAC3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C12H20N5O3P/c1-19-21(18,20-2)17(12(15)16-11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H5,13,14,15,16)
InChIKeyWSVVDGKGSPLLSH-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.14
Rot. Bonds6

About 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine

3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine (PubChem CID 58600316) has the molecular formula C12H20N5O3P and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine
PubChem CID58600316
Molecular FormulaC12H20N5O3P
Molecular Weight313.30 g/mol
Exact Mass313.13
IUPAC Name3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C12H20N5O3P/c1-19-21(18,20-2)17(12(15)16-11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H5,13,14,15,16)
InChIKeyWSVVDGKGSPLLSH-UHFFFAOYSA-N
XLogP1.14
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride
CID 174865268
1-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
1-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 141469460
1-chloro-1-(2-phenylethyl)guanidine;hydrochloride
CID 141146073
3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine
CID 22769649
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
1-[[amino-(diaminomethylideneamino)methylidene]amino]-3-(diaminomethylidene)-1-phenylguanidine
CID 174811284
3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine
CID 173434650
1-(2-phenylethyl)-1-pyrimidin-2-ylguanidine
CID 69179529
N,2,2-trimethyl-N-(2-phenylethyl)propanimidamide
CID 65487169
3-(diaminomethylidene)-1-ethyl-1-(3-methylphenyl)guanidine
CID 115563267

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine (CID 58600316) is 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine is [H]/N=C(\N=C(N)N)N(CCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine?
The InChIKey is WSVVDGKGSPLLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N5O3P/c1-19-21(18,20-2)17(12(15)16-11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H5,13,14,15,16).
What are the key properties of 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine?
3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine has a molecular weight of 313.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 58600316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).