N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide

C26H37IN6O — CID 111353315

IUPACN-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C26H36N6O.HI/c1-6-27-25(28-15-10-16-32-19(2)30-22-13-7-8-14-23(22)32)29-18-20-11-9-12-21(17-20)24(33)31-26(3,4)5;/h7-9,11-14,17H,6,10,15-16,18H2,1-5H3,(H,31,33)(H2,27,28,29);1H
InChIKeyPQJPLGZANYUTTD-UHFFFAOYSA-N
MW576.53 g/mol
LogP4.64
Rot. Bonds8

About N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111353315) has the molecular formula C26H37IN6O and a molecular weight of 576.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111353315
Molecular FormulaC26H37IN6O
Molecular Weight576.53 g/mol
Exact Mass576.21
IUPAC NameN-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C26H36N6O.HI/c1-6-27-25(28-15-10-16-32-19(2)30-22-13-7-8-14-23(22)32)29-18-20-11-9-12-21(17-20)24(33)31-26(3,4)5;/h7-9,11-14,17H,6,10,15-16,18H2,1-5H3,(H,31,33)(H2,27,28,29);1H
InChIKeyPQJPLGZANYUTTD-UHFFFAOYSA-N
XLogP4.64
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111352126
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352753
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111351861
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111352236
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111628743
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 109416929
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111353174
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111352047

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111353315) is N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is PQJPLGZANYUTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O.HI/c1-6-27-25(28-15-10-16-32-19(2)30-22-13-7-8-14-23(22)32)29-18-20-11-9-12-21(17-20)24(33)31-26(3,4)5;/h7-9,11-14,17H,6,10,15-16,18H2,1-5H3,(H,31,33)(H2,27,28,29);1H.
What are the key properties of N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 576.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111353315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).