N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide

C21H30N4OS — CID 111351496

IUPACN-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCc1cccs1
InChIInChI=1S/C21H30N4OS/c1-5-22-20(23-12-11-18-10-7-13-27-18)24-15-16-8-6-9-17(14-16)19(26)25-21(2,3)4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyFRHVKBLYUYBYKR-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.57
Rot. Bonds7

About N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide

N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111351496) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
PubChem CID111351496
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCc1cccs1
InChIInChI=1S/C21H30N4OS/c1-5-22-20(23-12-11-18-10-7-13-27-18)24-15-16-8-6-9-17(14-16)19(26)25-21(2,3)4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyFRHVKBLYUYBYKR-UHFFFAOYSA-N
XLogP3.57
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111942345
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350790
N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111628743
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
4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432
N-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
CID 111162442

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide (CID 111351496) is N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCc1cccs1.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is FRHVKBLYUYBYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-5-22-20(23-12-11-18-10-7-13-27-18)24-15-16-8-6-9-17(14-16)19(26)25-21(2,3)4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide?
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 386.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111351496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).