1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine

C13H20ClN5 — CID 154377880

IUPAC1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine
SMILESC/N=C(/N=C(N)N(C)C(C)C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN5/c1-9(2)19(4)12(15)18-13(16-3)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H3,15,16,17,18)
InChIKeyYKKSTISCMPQWCZ-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.39
Rot. Bonds2

About 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine

1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine (PubChem CID 154377880) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine
PubChem CID154377880
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine
SMILESC/N=C(/N=C(N)N(C)C(C)C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN5/c1-9(2)19(4)12(15)18-13(16-3)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H3,15,16,17,18)
InChIKeyYKKSTISCMPQWCZ-UHFFFAOYSA-N
XLogP2.39
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
1-(4-chlorophenyl)-2-methylguanidine
CID 20543496
2-N-(4-chlorophenyl)-3-methylbut-1-ene-1,1,2-triamine
CID 144642215
N-(4-chlorophenyl)-2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]acetamide
CID 8816054
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
CID 44523199
1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine
CID 161322573
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
N-(4-chlorophenyl)-3-(dimethylamino)butanamide
CID 123590846
(2S)-N-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 125060901
3-(4-aminophenyl)-1-methyl-1-propan-2-ylurea
CID 43469006

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine?
The IUPAC name of 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine (CID 154377880) is 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine.
What is the SMILES notation for 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine?
The canonical SMILES for 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine is C/N=C(/N=C(N)N(C)C(C)C)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine?
The InChIKey is YKKSTISCMPQWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-9(2)19(4)12(15)18-13(16-3)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H3,15,16,17,18).
What are the key properties of 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine?
1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine has a molecular weight of 281.79 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[methyl(propan-2-yl)amino]methylidene]-3-(4-chlorophenyl)-2-methylguanidine is sourced from PubChem (CID 154377880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).