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

C17H28N6 — CID 123872855

IUPAC(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
SMILESC[C@@H]1CCC[C@H](C)N1C(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 123872855) 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 CID123872855
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)N1C(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'}

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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 123872855) 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)N1C(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 123872855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).