1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine

C17H21N5O — CID 168602050

IUPAC1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccccc1OCCCc1ccccc1
InChIInChI=1S/C17H21N5O/c18-16(19)22-17(20)21-14-10-4-5-11-15(14)23-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H6,18,19,20,21,22)
InChIKeyBIKNYRILCSPGIO-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.92
Rot. Bonds6

About 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine

1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine (PubChem CID 168602050) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine
PubChem CID168602050
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccccc1OCCCc1ccccc1
InChIInChI=1S/C17H21N5O/c18-16(19)22-17(20)21-14-10-4-5-11-15(14)23-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H6,18,19,20,21,22)
InChIKeyBIKNYRILCSPGIO-UHFFFAOYSA-N
XLogP1.92
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(diaminomethylidene)-2-[2-(methoxymethoxy)phenyl]guanidine
CID 168602475
2-(2-tetradecoxyphenyl)guanidine
CID 154378481
1-(diaminomethylidene)-2-[2-(4-methoxyphenoxy)phenyl]guanidine
CID 168602521
1-(diaminomethylidene)-2-[2-(2-hydroxyethyl)phenyl]guanidine
CID 168601501
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
CID 62496562
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride
CID 657277
1-[amino-(diaminomethylideneamino)methylidene]-2-(2-phenylethyl)guanidine
CID 154046017
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
N-(diaminomethylidene)-5-phenylpentanamide
CID 56974578
N-methyl-2-(3-phenylpropoxy)aniline
CID 54803384
N'-(2-butoxyphenyl)-2-chloroethanimidamide
CID 169368773
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine (CID 168602050) is 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccccc1OCCCc1ccccc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine?
The InChIKey is BIKNYRILCSPGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c18-16(19)22-17(20)21-14-10-4-5-11-15(14)23-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H6,18,19,20,21,22).
What are the key properties of 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine?
1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine has a molecular weight of 311.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine is sourced from PubChem (CID 168602050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).