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

C19H30N6O — CID 111352604

IUPAC3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C19H30N6O/c1-4-11-21-18(26)10-13-23-19(20-3)22-12-7-14-25-15(2)24-16-8-5-6-9-17(16)25/h5-6,8-9H,4,7,10-14H2,1-3H3,(H,21,26)(H2,20,22,23)
InChIKeyXEIWPZPOIYJZQR-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.82
Rot. Bonds9

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

3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111352604) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
PubChem CID111352604
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C19H30N6O/c1-4-11-21-18(26)10-13-23-19(20-3)22-12-7-14-25-15(2)24-16-8-5-6-9-17(16)25/h5-6,8-9H,4,7,10-14H2,1-3H3,(H,21,26)(H2,20,22,23)
InChIKeyXEIWPZPOIYJZQR-UHFFFAOYSA-N
XLogP1.82
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.82
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

methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
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]cyclohexanecarboxamide
CID 111351936
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474
3-methyl-N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775552

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide (CID 111352604) is 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is XEIWPZPOIYJZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-4-11-21-18(26)10-13-23-19(20-3)22-12-7-14-25-15(2)24-16-8-5-6-9-17(16)25/h5-6,8-9H,4,7,10-14H2,1-3H3,(H,21,26)(H2,20,22,23).
What are the key properties of 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide?
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 358.49 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111352604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).