methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate

C20H29N5O2 — CID 111255227

IUPACmethyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H29N5O2/c1-15-23-17-7-4-5-8-18(17)25(15)12-6-11-22-20(21-2)24-13-9-16(10-14-24)19(26)27-3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,21,22)
InChIKeyVNCNSNVIEQVEQD-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.20
Rot. Bonds5

About methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255227) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111255227
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Namemethyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H29N5O2/c1-15-23-17-7-4-5-8-18(17)25(15)12-6-11-22-20(21-2)24-13-9-16(10-14-24)19(26)27-3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,21,22)
InChIKeyVNCNSNVIEQVEQD-UHFFFAOYSA-N
XLogP2.20
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111185104
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
3-(hydroxymethyl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 111443524
methyl 1-[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252989
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745554
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 18120735
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730328

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111255227) is methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCCCn1c(C)nc2ccccc21)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VNCNSNVIEQVEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15-23-17-7-4-5-8-18(17)25(15)12-6-11-22-20(21-2)24-13-9-16(10-14-24)19(26)27-3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 371.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).