N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C21H25FN4O2 — CID 111265977

IUPACN-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c1-23-21(25-14-16-7-2-3-9-18(16)22)24-13-15-6-4-8-17(12-15)26-20(27)19-10-5-11-28-19/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyJTUAFDYZIXPTMD-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.81
Rot. Bonds6

About N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111265977) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111265977
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1ccccc1F
InChIInChI=1S/C21H25FN4O2/c1-23-21(25-14-16-7-2-3-9-18(16)22)24-13-15-6-4-8-17(12-15)26-20(27)19-10-5-11-28-19/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyJTUAFDYZIXPTMD-UHFFFAOYSA-N
XLogP2.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111359089
N-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111846552
N-[3-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111198010
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110968246
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111181859
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111181858
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068
N-[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111372537
N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111678112

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111265977) is N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1ccccc1F.
What is the InChIKey of N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is JTUAFDYZIXPTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-23-21(25-14-16-7-2-3-9-18(16)22)24-13-15-6-4-8-17(12-15)26-20(27)19-10-5-11-28-19/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111265977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).