(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride

C17H29ClN6 — CID 162335340

IUPAC(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride
SMILESC[C@@H]1CCC[C@H](C)N1C(N)=N/C(N)=N/c1ccc(CCN)cc1.Cl
InChIInChI=1S/C17H28N6.ClH/c1-12-4-3-5-13(2)23(12)17(20)22-16(19)21-15-8-6-14(7-9-15)10-11-18;/h6-9,12-13H,3-5,10-11,18H2,1-2H3,(H4,19,20,21,22);1H/t12-,13+;
InChIKeyLMUHWIRETFAWPN-OEEJBDNKSA-N
MW352.91 g/mol
LogP2.13
Rot. Bonds3

About (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride

(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride (PubChem CID 162335340) has the molecular formula C17H29ClN6 and a molecular weight of 352.91 g/mol. Its IUPAC name is (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride
PubChem CID162335340
Molecular FormulaC17H29ClN6
Molecular Weight352.91 g/mol
Exact Mass352.21
IUPAC Name(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride
SMILESC[C@@H]1CCC[C@H](C)N1C(N)=N/C(N)=N/c1ccc(CCN)cc1.Cl
InChIInChI=1S/C17H28N6.ClH/c1-12-4-3-5-13(2)23(12)17(20)22-16(19)21-15-8-6-14(7-9-15)10-11-18;/h6-9,12-13H,3-5,10-11,18H2,1-2H3,(H4,19,20,21,22);1H/t12-,13+;
InChIKeyLMUHWIRETFAWPN-OEEJBDNKSA-N
XLogP2.13
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.13
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

(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
CID 123872855
(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
CID 118045643
N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123594208
2-[4-(2-aminoethyl)phenyl]-1-methoxyguanidine;dihydrochloride
CID 18621832
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
CID 169428657
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321574
N'-(4-propylphenyl)cyclopropanecarboximidamide
CID 63176140
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 171386046
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
2-(4-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16784397
N'-[N'-(4-methylsulfanylphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426691
2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722464

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride (CID 162335340) is (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride is C[C@@H]1CCC[C@H](C)N1C(N)=N/C(N)=N/c1ccc(CCN)cc1.Cl.
What is the InChIKey of (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride?
The InChIKey is LMUHWIRETFAWPN-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H28N6.ClH/c1-12-4-3-5-13(2)23(12)17(20)22-16(19)21-15-8-6-14(7-9-15)10-11-18;/h6-9,12-13H,3-5,10-11,18H2,1-2H3,(H4,19,20,21,22);1H/t12-,13+;.
What are the key properties of (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride?
(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162335340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).