N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C20H24FN5O — CID 111638838

IUPACN-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C20H24FN5O/c1-22-19(25-11-10-24-18(27)15-4-3-9-23-13-15)26-14-20(7-8-20)16-5-2-6-17(21)12-16/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,24,27)(H2,22,25,26)
InChIKeyLSAXSJKCDDSRDS-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.85
Rot. Bonds7

About N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111638838) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111638838
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC NameN-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C20H24FN5O/c1-22-19(25-11-10-24-18(27)15-4-3-9-23-13-15)26-14-20(7-8-20)16-5-2-6-17(21)12-16/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,24,27)(H2,22,25,26)
InChIKeyLSAXSJKCDDSRDS-UHFFFAOYSA-N
XLogP1.85
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111638942
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111638131
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111572573
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638808
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111638388
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111638305

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111638838) is N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is LSAXSJKCDDSRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-22-19(25-11-10-24-18(27)15-4-3-9-23-13-15)26-14-20(7-8-20)16-5-2-6-17(21)12-16/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,24,27)(H2,22,25,26).
What are the key properties of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111638838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).