N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C23H36IN5O2S — CID 109456839

IUPACN-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C23H35N5O2S.HI/c1-7-16(3)26-21(29)19-11-9-18(10-12-19)13-25-23(24-8-2)28(5)14-20-15-31-22(27-20)17(4)30-6;/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,24,25)(H,26,29);1H
InChIKeyQPCDNVQTFJVJOG-UHFFFAOYSA-N
MW573.55 g/mol
LogP4.59
Rot. Bonds10

About N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109456839) has the molecular formula C23H36IN5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109456839
Molecular FormulaC23H36IN5O2S
Molecular Weight573.55 g/mol
Exact Mass573.16
IUPAC NameN-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C23H35N5O2S.HI/c1-7-16(3)26-21(29)19-11-9-18(10-12-19)13-25-23(24-8-2)28(5)14-20-15-31-22(27-20)17(4)30-6;/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,24,25)(H,26,29);1H
InChIKeyQPCDNVQTFJVJOG-UHFFFAOYSA-N
XLogP4.59
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109454843
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
1-[4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109456575
3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456627
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxy-3-methylphenyl)methyl]-1-methylguanidine
CID 109455918
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456844
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455553
3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455811
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455812
3-[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109455547
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 109456839) is N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is QPCDNVQTFJVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S.HI/c1-7-16(3)26-21(29)19-11-9-18(10-12-19)13-25-23(24-8-2)28(5)14-20-15-31-22(27-20)17(4)30-6;/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 573.55 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109456839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).