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

C17H28N6 — CID 118045643

IUPAC(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
SMILESC[C@@H]1CCC[C@H](C)N1/C(N)=N/C(N)=N/c1ccc(CCN)cc1
InChIInChI=1S/C17H28N6/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)/t12-,13+
InChIKeyWMCUKOCMMJZQGT-BETUJISGSA-N
MW316.45 g/mol
LogP1.71
Rot. Bonds3

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

(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide (PubChem CID 118045643) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
PubChem CID118045643
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
SMILESC[C@@H]1CCC[C@H](C)N1/C(N)=N/C(N)=N/c1ccc(CCN)cc1
InChIInChI=1S/C17H28N6/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)/t12-,13+
InChIKeyWMCUKOCMMJZQGT-BETUJISGSA-N
XLogP1.71
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.71
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 (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide 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

(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
CID 123872855
(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride
CID 162335340
N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123594208
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]-1-methoxyguanidine;dihydrochloride
CID 18621832
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
CID 169428657
2-(4-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16784397
N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide
CID 154058083
N'-[N'-(4-bromophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154012553
1-N',4-N'-bis[N'-(4-tert-butylphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 134140456

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide?
The IUPAC name of (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide (CID 118045643) is (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide.
What is the SMILES notation for (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide?
The canonical SMILES for (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide is C[C@@H]1CCC[C@H](C)N1/C(N)=N/C(N)=N/c1ccc(CCN)cc1.
What is the InChIKey of (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide?
The InChIKey is WMCUKOCMMJZQGT-BETUJISGSA-N. The full InChI is InChI=1S/C17H28N6/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)/t12-,13+.
What are the key properties of (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide?
(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide has a molecular weight of 316.45 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 118045643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).