N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide

C17H31N5 — CID 87845733

IUPACN-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide
SMILESCNC[C@H](CC1CCCCC1)/N=C(\NC#N)N1CCCCC1
InChIInChI=1S/C17H31N5/c1-19-13-16(12-15-8-4-2-5-9-15)21-17(20-14-18)22-10-6-3-7-11-22/h15-16,19H,2-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyKRHMAKNNHDQNTG-INIZCTEOSA-N
MW305.47 g/mol
LogP2.46
Rot. Bonds5

About N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide

N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide (PubChem CID 87845733) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide
PubChem CID87845733
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC NameN-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide
SMILESCNC[C@H](CC1CCCCC1)/N=C(\NC#N)N1CCCCC1
InChIInChI=1S/C17H31N5/c1-19-13-16(12-15-8-4-2-5-9-15)21-17(20-14-18)22-10-6-3-7-11-22/h15-16,19H,2-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyKRHMAKNNHDQNTG-INIZCTEOSA-N
XLogP2.46
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
The IUPAC name of N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide (CID 87845733) is N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide is CNC[C@H](CC1CCCCC1)/N=C(\NC#N)N1CCCCC1.
What is the InChIKey of N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
The InChIKey is KRHMAKNNHDQNTG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H31N5/c1-19-13-16(12-15-8-4-2-5-9-15)21-17(20-14-18)22-10-6-3-7-11-22/h15-16,19H,2-13H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide has a molecular weight of 305.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 87845733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).