N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide

C14H19FN4O — CID 79162888

IUPACN-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide
SMILES[H]/N=C(\N)c1c(F)cccc1NC(=O)N1CCCC(C)C1
InChIInChI=1S/C14H19FN4O/c1-9-4-3-7-19(8-9)14(20)18-11-6-2-5-10(15)12(11)13(16)17/h2,5-6,9H,3-4,7-8H2,1H3,(H3,16,17)(H,18,20)
InChIKeyJZLCXPKIBNAAEK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.37
Rot. Bonds2

About N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide

N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide (PubChem CID 79162888) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide
PubChem CID79162888
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC NameN-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide
SMILES[H]/N=C(\N)c1c(F)cccc1NC(=O)N1CCCC(C)C1
InChIInChI=1S/C14H19FN4O/c1-9-4-3-7-19(8-9)14(20)18-11-6-2-5-10(15)12(11)13(16)17/h2,5-6,9H,3-4,7-8H2,1H3,(H3,16,17)(H,18,20)
InChIKeyJZLCXPKIBNAAEK-UHFFFAOYSA-N
XLogP2.37
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.37
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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Related Compounds

(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
N-(4-carbamimidoyl-2-methoxyphenyl)-3-methylpiperidine-1-carboxamide
CID 104850100
N-(2-carbamimidoyl-6-methoxyphenyl)-3-methylpiperidine-1-carboxamide
CID 107469923
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026
N-(2-fluorophenyl)-3-(N'-hydroxycarbamimidoyl)piperidine-1-carboxamide
CID 77041701
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]piperidine-1-carboxamide
CID 79156097
(3R)-3-(2-amino-2-oxoethyl)-N-(3-fluoro-2-methylphenyl)piperidine-1-carboxamide
CID 99715459
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
2-fluoro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678798
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
3-acetamido-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 47258071

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide (CID 79162888) is N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide is [H]/N=C(\N)c1c(F)cccc1NC(=O)N1CCCC(C)C1.
What is the InChIKey of N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide?
The InChIKey is JZLCXPKIBNAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-9-4-3-7-19(8-9)14(20)18-11-6-2-5-10(15)12(11)13(16)17/h2,5-6,9H,3-4,7-8H2,1H3,(H3,16,17)(H,18,20).
What are the key properties of N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide?
N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyl-3-fluorophenyl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79162888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).