methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H29N5O2 — CID 111984563

IUPACmethyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESC/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(C(=O)OC)CC1
InChIInChI=1S/C20H29N5O2/c1-21-19(24-16-9-12-25(13-10-16)20(26)27-2)22-11-5-6-15-14-23-18-8-4-3-7-17(15)18/h3-4,7-8,14,16,23H,5-6,9-13H2,1-2H3,(H2,21,22,24)
InChIKeyGCXDYXQKKBKUHE-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.50
Rot. Bonds5

About methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111984563) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111984563
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Namemethyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESC/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(C(=O)OC)CC1
InChIInChI=1S/C20H29N5O2/c1-21-19(24-16-9-12-25(13-10-16)20(26)27-2)22-11-5-6-15-14-23-18-8-4-3-7-17(15)18/h3-4,7-8,14,16,23H,5-6,9-13H2,1-2H3,(H2,21,22,24)
InChIKeyGCXDYXQKKBKUHE-UHFFFAOYSA-N
XLogP2.50
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111984174
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984252
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111984187
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111984431
methyl 4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111978160
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
ethyl 4-[4-(1H-indol-3-yl)butanoylamino]piperidine-1-carboxylate
CID 51165109
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111984168

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111984563) is methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GCXDYXQKKBKUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-21-19(24-16-9-12-25(13-10-16)20(26)27-2)22-11-5-6-15-14-23-18-8-4-3-7-17(15)18/h3-4,7-8,14,16,23H,5-6,9-13H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 371.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111984563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).