N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide

C24H32N6O — CID 111352236

IUPACN-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C24H32N6O/c1-4-25-24(28-15-14-26-23(31)20-10-7-9-18(2)17-20)27-13-8-16-30-19(3)29-21-11-5-6-12-22(21)30/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,26,31)(H2,25,27,28)
InChIKeyFSGOPKQOSHNVGL-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.03
Rot. Bonds9

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

N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111352236) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111352236
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC NameN-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C24H32N6O/c1-4-25-24(28-15-14-26-23(31)20-10-7-9-18(2)17-20)27-13-8-16-30-19(3)29-21-11-5-6-12-22(21)30/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,26,31)(H2,25,27,28)
InChIKeyFSGOPKQOSHNVGL-UHFFFAOYSA-N
XLogP3.03
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.03
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-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111351778
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111352047
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351604
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-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111352236) is N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is FSGOPKQOSHNVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-4-25-24(28-15-14-26-23(31)20-10-7-9-18(2)17-20)27-13-8-16-30-19(3)29-21-11-5-6-12-22(21)30/h5-7,9-12,17H,4,8,13-16H2,1-3H3,(H,26,31)(H2,25,27,28).
What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 420.56 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111352236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).