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

C22H32IN5O3 — CID 110972754

IUPACN-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C22H31N5O3.HI/c1-2-23-22(24-9-5-10-27-11-14-29-15-12-27)25-17-18-6-3-7-19(16-18)26-21(28)20-8-4-13-30-20;/h3-4,6-8,13,16H,2,5,9-12,14-15,17H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyNXQNCYQCYNHTBQ-UHFFFAOYSA-N
MW541.43 g/mol
LogP2.93
Rot. Bonds9

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

N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 110972754) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID110972754
Molecular FormulaC22H32IN5O3
Molecular Weight541.43 g/mol
Exact Mass541.15
IUPAC NameN-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C22H31N5O3.HI/c1-2-23-22(24-9-5-10-27-11-14-29-15-12-27)25-17-18-6-3-7-19(16-18)26-21(28)20-8-4-13-30-20;/h3-4,6-8,13,16H,2,5,9-12,14-15,17H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyNXQNCYQCYNHTBQ-UHFFFAOYSA-N
XLogP2.93
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide with MolForge

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Related Compounds

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
3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110971800
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111943222
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111943223
N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111580379
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111943393
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110972239
N-[3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111391097
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547732

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 110972754) is N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCCN1CCOCC1.I.
What is the InChIKey of N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is NXQNCYQCYNHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-2-23-22(24-9-5-10-27-11-14-29-15-12-27)25-17-18-6-3-7-19(16-18)26-21(28)20-8-4-13-30-20;/h3-4,6-8,13,16H,2,5,9-12,14-15,17H2,1H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 110972754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).