2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine

C14H21ClN6 — CID 168602614

IUPAC2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCC1CCCN(c2c(Cl)cccc2/N=C(\N)N=C(N)N)C1
InChIInChI=1S/C14H21ClN6/c1-9-4-3-7-21(8-9)12-10(15)5-2-6-11(12)19-14(18)20-13(16)17/h2,5-6,9H,3-4,7-8H2,1H3,(H6,16,17,18,19,20)
InChIKeyXTKPPKAPZJIHCS-UHFFFAOYSA-N
MW308.82 g/mol
LogP1.80
Rot. Bonds2

About 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine

2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168602614) has the molecular formula C14H21ClN6 and a molecular weight of 308.82 g/mol. Its IUPAC name is 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168602614
Molecular FormulaC14H21ClN6
Molecular Weight308.82 g/mol
Exact Mass308.15
IUPAC Name2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCC1CCCN(c2c(Cl)cccc2/N=C(\N)N=C(N)N)C1
InChIInChI=1S/C14H21ClN6/c1-9-4-3-7-21(8-9)12-10(15)5-2-6-11(12)19-14(18)20-13(16)17/h2,5-6,9H,3-4,7-8H2,1H3,(H6,16,17,18,19,20)
InChIKeyXTKPPKAPZJIHCS-UHFFFAOYSA-N
XLogP1.80
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 51.80
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'}

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Related Compounds

3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide
CID 168602241
2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine
CID 168604458
1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
CID 43121145
N'-(2-chloroanilino)-3-methylpiperidine-1-carboximidamide
CID 10445670
3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
CID 112577649
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77002018
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321574
3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 100804913
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride
CID 142722417
N'-[3-(2-chlorophenyl)propyl]-3-methylpiperidine-1-carboximidamide
CID 111806836

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine (CID 168602614) is 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine is CC1CCCN(c2c(Cl)cccc2/N=C(\N)N=C(N)N)C1.
What is the InChIKey of 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is XTKPPKAPZJIHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6/c1-9-4-3-7-21(8-9)12-10(15)5-2-6-11(12)19-14(18)20-13(16)17/h2,5-6,9H,3-4,7-8H2,1H3,(H6,16,17,18,19,20).
What are the key properties of 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine?
2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 308.82 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(3-methylpiperidin-1-yl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168602614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).