N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide

C20H35IN4OS — CID 111628743

IUPACN-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCCCSC.I
InChIInChI=1S/C20H34N4OS.HI/c1-6-21-19(22-12-7-8-13-26-5)23-15-16-10-9-11-17(14-16)18(25)24-20(2,3)4;/h9-11,14H,6-8,12-13,15H2,1-5H3,(H,24,25)(H2,21,22,23);1H
InChIKeyLYOPMOHVLDPIQU-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.03
Rot. Bonds9

About N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111628743) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111628743
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC NameN-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCCCSC.I
InChIInChI=1S/C20H34N4OS.HI/c1-6-21-19(22-12-7-8-13-26-5)23-15-16-10-9-11-17(14-16)18(25)24-20(2,3)4;/h9-11,14H,6-8,12-13,15H2,1-5H3,(H,24,25)(H2,21,22,23);1H
InChIKeyLYOPMOHVLDPIQU-UHFFFAOYSA-N
XLogP4.03
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111942345
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
N-tert-butyl-3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111393343
N-tert-butyl-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652873
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111351496
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111353315

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111628743) is N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCCCSC.I.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is LYOPMOHVLDPIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-6-21-19(22-12-7-8-13-26-5)23-15-16-10-9-11-17(14-16)18(25)24-20(2,3)4;/h9-11,14H,6-8,12-13,15H2,1-5H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 4.03, 9 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-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111628743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).