N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide

C23H30N6O — CID 111353072

IUPACN-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C23H30N6O/c1-18-28-20-12-6-7-13-21(20)29(18)17-9-16-27-23(24-2)26-15-8-14-25-22(30)19-10-4-3-5-11-19/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyAQFDDKZNKFAWHU-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.72
Rot. Bonds9

About N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide

N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide (PubChem CID 111353072) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
PubChem CID111353072
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC NameN-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C23H30N6O/c1-18-28-20-12-6-7-13-21(20)29(18)17-9-16-27-23(24-2)26-15-8-14-25-22(30)19-10-4-3-5-11-19/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyAQFDDKZNKFAWHU-UHFFFAOYSA-N
XLogP2.72
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.72
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

N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775552
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351730
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
3-benzamido-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 55634219
N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111352191
1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111353229
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide (CID 111353072) is N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide is C/N=C(\NCCCNC(=O)c1ccccc1)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide?
The InChIKey is AQFDDKZNKFAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-18-28-20-12-6-7-13-21(20)29(18)17-9-16-27-23(24-2)26-15-8-14-25-22(30)19-10-4-3-5-11-19/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,25,30)(H2,24,26,27).
What are the key properties of N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide?
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide has a molecular weight of 406.53 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111353072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).