N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide

C21H30N4O2S — CID 111654730

IUPACN-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(C)(O)c2ccsc2)c1
InChIInChI=1S/C21H30N4O2S/c1-4-7-19(26)25-18-9-6-8-16(12-18)13-23-20(22-5-2)24-15-21(3,27)17-10-11-28-14-17/h6,8-12,14,27H,4-5,7,13,15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyLXSJHYACGQKRHJ-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.45
Rot. Bonds9

About N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111654730) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
PubChem CID111654730
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(C)(O)c2ccsc2)c1
InChIInChI=1S/C21H30N4O2S/c1-4-7-19(26)25-18-9-6-8-16(12-18)13-23-20(22-5-2)24-15-21(3,27)17-10-11-28-14-17/h6,8-12,14,27H,4-5,7,13,15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyLXSJHYACGQKRHJ-UHFFFAOYSA-N
XLogP3.45
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.45
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'}

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Related Compounds

N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111654361
N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111672215
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111607111
2-[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111654615
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111654414
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111654450
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111716439
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111653768
tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885142

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide (CID 111654730) is N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCC(C)(O)c2ccsc2)c1.
What is the InChIKey of N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is LXSJHYACGQKRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-7-19(26)25-18-9-6-8-16(12-18)13-23-20(22-5-2)24-15-21(3,27)17-10-11-28-14-17/h6,8-12,14,27H,4-5,7,13,15H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 402.56 g/mol, XLogP of 3.45, 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-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).