N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C23H29FN4O3 — CID 111678112

IUPACN-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C23H29FN4O3/c1-16(31-20-10-8-18(24)9-11-20)14-26-23(25-2)27-15-17-5-3-6-19(13-17)28-22(29)21-7-4-12-30-21/h3,5-6,8-11,13,16,21H,4,7,12,14-15H2,1-2H3,(H,28,29)(H2,25,26,27)
InChIKeyYYRQOUGKLRKTHG-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.08
Rot. Bonds8

About N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111678112) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111678112
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C23H29FN4O3/c1-16(31-20-10-8-18(24)9-11-20)14-26-23(25-2)27-15-17-5-3-6-19(13-17)28-22(29)21-7-4-12-30-21/h3,5-6,8-11,13,16,21H,4,7,12,14-15H2,1-2H3,(H,28,29)(H2,25,26,27)
InChIKeyYYRQOUGKLRKTHG-UHFFFAOYSA-N
XLogP3.08
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111677853
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-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111265977
N-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111846552
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111127683
N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068
N-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111359089
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110968246

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111678112) is N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is YYRQOUGKLRKTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-16(31-20-10-8-18(24)9-11-20)14-26-23(25-2)27-15-17-5-3-6-19(13-17)28-22(29)21-7-4-12-30-21/h3,5-6,8-11,13,16,21H,4,7,12,14-15H2,1-2H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111678112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).