N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C21H31IN4O2 — CID 111943222

IUPACN-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCCC(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-22-21(23-12-6-8-16(2)3)24-15-17-9-5-10-18(14-17)25-20(26)19-11-7-13-27-19;/h5,7,9-11,13-14,16H,4,6,8,12,15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyAEGHUPNSUGCING-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.64
Rot. Bonds9

About N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111943222) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111943222
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC NameN-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCCC(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-22-21(23-12-6-8-16(2)3)24-15-17-9-5-10-18(14-17)25-20(26)19-11-7-13-27-19;/h5,7,9-11,13-14,16H,4,6,8,12,15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyAEGHUPNSUGCING-UHFFFAOYSA-N
XLogP4.64
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111943223
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111226100
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101
N-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111123845
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110972754
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
N-[3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111397133
N-[3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111391097
N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111651055
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111943222) is N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCCC(C)C.I.
What is the InChIKey of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is AEGHUPNSUGCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-4-22-21(23-12-6-8-16(2)3)24-15-17-9-5-10-18(14-17)25-20(26)19-11-7-13-27-19;/h5,7,9-11,13-14,16H,4,6,8,12,15H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111943222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).