N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C21H28IN5O3 — CID 110963706

IUPACN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H27N5O3.HI/c1-3-22-21(26-11-9-25(10-12-26)16(2)27)23-15-17-6-4-7-18(14-17)24-20(28)19-8-5-13-29-19;/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,22,23)(H,24,28);1H
InChIKeySFZXVMSNUHEAJJ-UHFFFAOYSA-N
MW525.39 g/mol
LogP2.78
Rot. Bonds5

About N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 110963706) has the molecular formula C21H28IN5O3 and a molecular weight of 525.39 g/mol. Its IUPAC name is N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID110963706
Molecular FormulaC21H28IN5O3
Molecular Weight525.39 g/mol
Exact Mass525.12
IUPAC NameN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H27N5O3.HI/c1-3-22-21(26-11-9-25(10-12-26)16(2)27)23-15-17-6-4-7-18(14-17)24-20(28)19-8-5-13-29-19;/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,22,23)(H,24,28);1H
InChIKeySFZXVMSNUHEAJJ-UHFFFAOYSA-N
XLogP2.78
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111959826
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110964093
N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111731681
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
N'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
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-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 110963706) is N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is SFZXVMSNUHEAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.HI/c1-3-22-21(26-11-9-25(10-12-26)16(2)27)23-15-17-6-4-7-18(14-17)24-20(28)19-8-5-13-29-19;/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,22,23)(H,24,28);1H.
What are the key properties of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 525.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 110963706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).