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

C18H29ClFN3 — CID 163889551

IUPACN'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride
SMILESCC(CC/N=C(/N)Cl)C1=CCCNC1C1C=CC(F)C(C)CC1
InChIInChI=1S/C18H29ClFN3/c1-12(9-11-23-18(19)21)15-4-3-10-22-17(15)14-6-5-13(2)16(20)8-7-14/h4,7-8,12-14,16-17,22H,3,5-6,9-11H2,1-2H3,(H2,21,23)
InChIKeyQAJSUUZQMKMDSH-UHFFFAOYSA-N
MW341.90 g/mol
LogP3.79
Rot. Bonds5

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

N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride (PubChem CID 163889551) has the molecular formula C18H29ClFN3 and a molecular weight of 341.90 g/mol. Its IUPAC name is N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride
PubChem CID163889551
Molecular FormulaC18H29ClFN3
Molecular Weight341.90 g/mol
Exact Mass341.20
IUPAC NameN'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride
SMILESCC(CC/N=C(/N)Cl)C1=CCCNC1C1C=CC(F)C(C)CC1
InChIInChI=1S/C18H29ClFN3/c1-12(9-11-23-18(19)21)15-4-3-10-22-17(15)14-6-5-13(2)16(20)8-7-14/h4,7-8,12-14,16-17,22H,3,5-6,9-11H2,1-2H3,(H2,21,23)
InChIKeyQAJSUUZQMKMDSH-UHFFFAOYSA-N
XLogP3.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 53.79
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'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride?
The IUPAC name of N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride (CID 163889551) is N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride?
The canonical SMILES for N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride is CC(CC/N=C(/N)Cl)C1=CCCNC1C1C=CC(F)C(C)CC1.
What is the InChIKey of N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride?
The InChIKey is QAJSUUZQMKMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClFN3/c1-12(9-11-23-18(19)21)15-4-3-10-22-17(15)14-6-5-13(2)16(20)8-7-14/h4,7-8,12-14,16-17,22H,3,5-6,9-11H2,1-2H3,(H2,21,23).
What are the key properties of N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride?
N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride has a molecular weight of 341.90 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[6-(4-fluoro-5-methylcyclohept-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]butyl]carbamimidoyl chloride is sourced from PubChem (CID 163889551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).