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

C21H29IN4O3 — CID 111189793

IUPACN-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C21H28N4O3.HI/c1-2-22-21(25-17-9-11-18(26)12-10-17)23-14-15-5-7-16(8-6-15)24-20(27)19-4-3-13-28-19;/h3-8,13,17-18,26H,2,9-12,14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyIYBBELBMFVVLCY-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.51
Rot. Bonds6

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

N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111189793) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111189793
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC NameN-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C21H28N4O3.HI/c1-2-22-21(25-17-9-11-18(26)12-10-17)23-14-15-5-7-16(8-6-15)24-20(27)19-4-3-13-28-19;/h3-8,13,17-18,26H,2,9-12,14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyIYBBELBMFVVLCY-UHFFFAOYSA-N
XLogP3.51
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.51
H-Bond Donors ≤ 54
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'}

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

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Related Compounds

N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111189794
N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110988092
N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111141686
N-[4-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111141687
N-[4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111869777
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110943709
N-[4-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111244092
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111189793) is N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is IYBBELBMFVVLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-2-22-21(25-17-9-11-18(26)12-10-17)23-14-15-5-7-16(8-6-15)24-20(27)19-4-3-13-28-19;/h3-8,13,17-18,26H,2,9-12,14H2,1H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111189793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).