N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C21H31IN4O3 — CID 111672215

IUPACN-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(C)(O)c2ccco2)c1.I
InChIInChI=1S/C21H30N4O3.HI/c1-4-8-19(26)25-17-10-6-9-16(13-17)14-23-20(22-5-2)24-15-21(3,27)18-11-7-12-28-18;/h6-7,9-13,27H,4-5,8,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyJXXRUURPWRMFIT-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.60
Rot. Bonds9

About N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111672215) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111672215
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC NameN-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(C)(O)c2ccco2)c1.I
InChIInChI=1S/C21H30N4O3.HI/c1-4-8-19(26)25-17-10-6-9-16(13-17)14-23-20(22-5-2)24-15-21(3,27)18-11-7-12-28-18;/h6-7,9-13,27H,4-5,8,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyJXXRUURPWRMFIT-UHFFFAOYSA-N
XLogP3.60
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.60
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'}

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Related Compounds

N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111654730
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111607111
N-[3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109416851
3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672249
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111716439
tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885142
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111671800
N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111663524
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111672215) is N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(C)(O)c2ccco2)c1.I.
What is the InChIKey of N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is JXXRUURPWRMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-4-8-19(26)25-17-10-6-9-16(13-17)14-23-20(22-5-2)24-15-21(3,27)18-11-7-12-28-18;/h6-7,9-13,27H,4-5,8,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111672215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).