N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride

C16H25ClFN3 — CID 139453636

IUPACN'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride
SMILESCCC(/N=C(/N)Cl)C1=CCCNC1C1C=CC(F)C(C)C1
InChIInChI=1S/C16H25ClFN3/c1-3-14(21-16(17)19)12-5-4-8-20-15(12)11-6-7-13(18)10(2)9-11/h5-7,10-11,13-15,20H,3-4,8-9H2,1-2H3,(H2,19,21)
InChIKeyZPEQWCVZSIELBH-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.16
Rot. Bonds4

About N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride

N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride (PubChem CID 139453636) has the molecular formula C16H25ClFN3 and a molecular weight of 313.85 g/mol. Its IUPAC name is N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride
PubChem CID139453636
Molecular FormulaC16H25ClFN3
Molecular Weight313.85 g/mol
Exact Mass313.17
IUPAC NameN'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride
SMILESCCC(/N=C(/N)Cl)C1=CCCNC1C1C=CC(F)C(C)C1
InChIInChI=1S/C16H25ClFN3/c1-3-14(21-16(17)19)12-5-4-8-20-15(12)11-6-7-13(18)10(2)9-11/h5-7,10-11,13-15,20H,3-4,8-9H2,1-2H3,(H2,19,21)
InChIKeyZPEQWCVZSIELBH-UHFFFAOYSA-N
XLogP3.16
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride?
The IUPAC name of N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride (CID 139453636) is N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride?
The canonical SMILES for N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride is CCC(/N=C(/N)Cl)C1=CCCNC1C1C=CC(F)C(C)C1.
What is the InChIKey of N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride?
The InChIKey is ZPEQWCVZSIELBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN3/c1-3-14(21-16(17)19)12-5-4-8-20-15(12)11-6-7-13(18)10(2)9-11/h5-7,10-11,13-15,20H,3-4,8-9H2,1-2H3,(H2,19,21).
What are the key properties of N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride?
N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride has a molecular weight of 313.85 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride is sourced from PubChem (CID 139453636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).