N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

C21H30N4O3 — CID 111945507

IUPACN-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCCCCOCC
InChIInChI=1S/C21H30N4O3/c1-3-22-21(23-13-5-6-14-27-4-2)24-16-17-9-11-18(12-10-17)25-20(26)19-8-7-15-28-19/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyUYILGNBGJVYALM-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.40
Rot. Bonds11

About N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111945507) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111945507
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCCCCOCC
InChIInChI=1S/C21H30N4O3/c1-3-22-21(23-13-5-6-14-27-4-2)24-16-17-9-11-18(12-10-17)25-20(26)19-8-7-15-28-19/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyUYILGNBGJVYALM-UHFFFAOYSA-N
XLogP3.40
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111407247
N-[4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111971323
N-[4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111869777
N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111372422
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110988092
N-[3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111391097
N-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
N-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110943709
N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111189794
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111945507) is N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCCCCOCC.
What is the InChIKey of N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is UYILGNBGJVYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-22-21(23-13-5-6-14-27-4-2)24-16-17-9-11-18(12-10-17)25-20(26)19-8-7-15-28-19/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111945507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).