N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide

C23H34N4O3 — CID 111664187

IUPACN-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C23H34N4O3/c1-7-24-21(26-15-23(6,29)19-12-11-16(2)30-19)25-14-17-9-8-10-18(13-17)20(28)27-22(3,4)5/h8-13,29H,7,14-15H2,1-6H3,(H,27,28)(H2,24,25,26)
InChIKeyAJBWWQMZUNQNQI-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.08
Rot. Bonds7

About N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide

N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide (PubChem CID 111664187) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide
PubChem CID111664187
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC NameN-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C23H34N4O3/c1-7-24-21(26-15-23(6,29)19-12-11-16(2)30-19)25-14-17-9-8-10-18(13-17)20(28)27-22(3,4)5/h8-13,29H,7,14-15H2,1-6H3,(H,27,28)(H2,24,25,26)
InChIKeyAJBWWQMZUNQNQI-UHFFFAOYSA-N
XLogP3.08
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.08
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

2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111664235
3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672249
N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111663524
N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111664476
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111664565
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111664161
N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111628743

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide (CID 111664187) is N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCC(C)(O)c1ccc(C)o1.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide?
The InChIKey is AJBWWQMZUNQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-7-24-21(26-15-23(6,29)19-12-11-16(2)30-19)25-14-17-9-8-10-18(13-17)20(28)27-22(3,4)5/h8-13,29H,7,14-15H2,1-6H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide?
N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide has a molecular weight of 414.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111664187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).