1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine

C12H19N5O — CID 168605521

IUPAC1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine
SMILESCc1ccc(OC(C)C)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C12H19N5O/c1-7(2)18-9-5-4-8(3)10(6-9)16-12(15)17-11(13)14/h4-7H,1-3H3,(H6,13,14,15,16,17)
InChIKeyAQOCRUNHTDLHAM-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.00
Rot. Bonds3

About 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine

1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine (PubChem CID 168605521) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine
PubChem CID168605521
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine
SMILESCc1ccc(OC(C)C)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C12H19N5O/c1-7(2)18-9-5-4-8(3)10(6-9)16-12(15)17-11(13)14/h4-7H,1-3H3,(H6,13,14,15,16,17)
InChIKeyAQOCRUNHTDLHAM-UHFFFAOYSA-N
XLogP1.00
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.00
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'}

Analyze 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-(3-methyl-2-phenoxyphenyl)guanidine
CID 168604045
(3,4-dimethylphenyl)-(4-propan-2-yloxyphenyl)methanol
CID 61086884
1-(diaminomethylidene)-2-[4-(1-hydroxyethyl)phenyl]guanidine
CID 168601889
1-(diaminomethylidene)-2-[2-(1-methoxypropan-2-yloxy)phenyl]guanidine
CID 168604205
[N'-(4-propan-2-yloxyphenyl)carbamimidoyl]urea
CID 136937293
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282
(2S)-2-amino-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 92930680

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine (CID 168605521) is 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine is Cc1ccc(OC(C)C)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine?
The InChIKey is AQOCRUNHTDLHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-7(2)18-9-5-4-8(3)10(6-9)16-12(15)17-11(13)14/h4-7H,1-3H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine?
1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine has a molecular weight of 249.32 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2-methyl-5-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 168605521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).