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

C22H34N6O — CID 111351936

IUPACN-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C22H34N6O/c1-17-27-19-11-6-7-12-20(19)28(17)16-8-13-25-22(23-2)26-15-14-24-21(29)18-9-4-3-5-10-18/h6-7,11-12,18H,3-5,8-10,13-16H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyNCHQOOGHTVXGNQ-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.60
Rot. Bonds8

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

N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 111351936) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
PubChem CID111351936
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC NameN-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C22H34N6O/c1-17-27-19-11-6-7-12-20(19)28(17)16-8-13-25-22(23-2)26-15-14-24-21(29)18-9-4-3-5-10-18/h6-7,11-12,18H,3-5,8-10,13-16H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyNCHQOOGHTVXGNQ-UHFFFAOYSA-N
XLogP2.60
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.60
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]cyclopropanecarboxamide
CID 111352828
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
CID 111353072
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 24554300
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
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-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138008
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111352595
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
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111351787
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111352425

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (CID 111351936) is N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is NCHQOOGHTVXGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-17-27-19-11-6-7-12-20(19)28(17)16-8-13-25-22(23-2)26-15-14-24-21(29)18-9-4-3-5-10-18/h6-7,11-12,18H,3-5,8-10,13-16H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 398.56 g/mol, XLogP of 2.60, 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]cyclohexanecarboxamide is sourced from PubChem (CID 111351936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).