N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide

C23H30N6O — CID 111352126

IUPACN-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C23H30N6O/c1-4-24-23(26-16-19-9-7-10-20(15-19)28-18(3)30)25-13-8-14-29-17(2)27-21-11-5-6-12-22(21)29/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3,(H,28,30)(H2,24,25,26)
InChIKeyUAYONSJZVBBVIC-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.45
Rot. Bonds8

About N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide

N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide (PubChem CID 111352126) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
PubChem CID111352126
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC NameN-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C23H30N6O/c1-4-24-23(26-16-19-9-7-10-20(15-19)28-18(3)30)25-13-8-14-29-17(2)27-21-11-5-6-12-22(21)29/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3,(H,28,30)(H2,24,25,26)
InChIKeyUAYONSJZVBBVIC-UHFFFAOYSA-N
XLogP3.45
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.45
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'}

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Related Compounds

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
N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111353315
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111353174
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111775538
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111352884
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352166

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide (CID 111352126) is N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide is CCN/C(=N\Cc1cccc(NC(C)=O)c1)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide?
The InChIKey is UAYONSJZVBBVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-4-24-23(26-16-19-9-7-10-20(15-19)28-18(3)30)25-13-8-14-29-17(2)27-21-11-5-6-12-22(21)29/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3,(H,28,30)(H2,24,25,26).
What are the key properties of N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide?
N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111352126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).