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

C19H28N6O — CID 111352828

IUPACN-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCNC(=O)C1CC1
InChIInChI=1S/C19H28N6O/c1-14-24-16-6-3-4-7-17(16)25(14)13-5-10-22-19(20-2)23-12-11-21-18(26)15-8-9-15/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyJQKIPDWQFBDBTB-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.43
Rot. Bonds8

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

N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111352828) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111352828
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCNC(=O)C1CC1
InChIInChI=1S/C19H28N6O/c1-14-24-16-6-3-4-7-17(16)25(14)13-5-10-22-19(20-2)23-12-11-21-18(26)15-8-9-15/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyJQKIPDWQFBDBTB-UHFFFAOYSA-N
XLogP1.43
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.43
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'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-cyclohexyl-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110958689
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351730
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
(2S,4S)-2-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 120632096
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111352426
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111352595

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111352828) is N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is JQKIPDWQFBDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-14-24-16-6-3-4-7-17(16)25(14)13-5-10-22-19(20-2)23-12-11-21-18(26)15-8-9-15/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,21,26)(H2,20,22,23).
What are the key properties of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111352828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).