N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide

C23H31N3O4 — CID 86972462

IUPACN-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
SMILESCC(C)(C)C1OCCCC1CNC(=O)NCc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C23H31N3O4/c1-23(2,3)20-17(8-5-12-30-20)15-25-22(28)24-14-16-7-4-9-18(13-16)26-21(27)19-10-6-11-29-19/h4,6-7,9-11,13,17,20H,5,8,12,14-15H2,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyHESMINATXZMIRU-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.17
Rot. Bonds6

About N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide

N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide (PubChem CID 86972462) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
PubChem CID86972462
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
SMILESCC(C)(C)C1OCCCC1CNC(=O)NCc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C23H31N3O4/c1-23(2,3)20-17(8-5-12-30-20)15-25-22(28)24-14-16-7-4-9-18(13-16)26-21(27)19-10-6-11-29-19/h4,6-7,9-11,13,17,20H,5,8,12,14-15H2,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyHESMINATXZMIRU-UHFFFAOYSA-N
XLogP4.17
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111868124
N-[3-[(3-methylbut-2-enylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 100700674
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111868123
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]furan-2-carboxamide
CID 860518
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide (CID 86972462) is N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide is CC(C)(C)C1OCCCC1CNC(=O)NCc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is HESMINATXZMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(2,3)20-17(8-5-12-30-20)15-25-22(28)24-14-16-7-4-9-18(13-16)26-21(27)19-10-6-11-29-19/h4,6-7,9-11,13,17,20H,5,8,12,14-15H2,1-3H3,(H,26,27)(H2,24,25,28).
What are the key properties of N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-tert-butyloxan-3-yl)methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 86972462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).