tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate

C18H37N5O2 — CID 111883887

IUPACtert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)N1CCC(C)CC1
InChIInChI=1S/C18H37N5O2/c1-14-7-11-23(12-8-14)15(2)13-22-16(19-6)20-9-10-21-17(24)25-18(3,4)5/h14-15H,7-13H2,1-6H3,(H,21,24)(H2,19,20,22)
InChIKeyNFUPMMQMEVOLPR-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.80
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883887) has the molecular formula C18H37N5O2 and a molecular weight of 355.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111883887
Molecular FormulaC18H37N5O2
Molecular Weight355.53 g/mol
Exact Mass355.29
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)N1CCC(C)CC1
InChIInChI=1S/C18H37N5O2/c1-14-7-11-23(12-8-14)15(2)13-22-16(19-6)20-9-10-21-17(24)25-18(3,4)5/h14-15H,7-13H2,1-6H3,(H,21,24)(H2,19,20,22)
InChIKeyNFUPMMQMEVOLPR-UHFFFAOYSA-N
XLogP1.80
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.80
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

tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883858
tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885039
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111224551
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129072
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610634
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125066
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
tert-butyl 4-[2-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 110620686
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980610
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884169
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate (CID 111883887) is tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)N1CCC(C)CC1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is NFUPMMQMEVOLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2/c1-14-7-11-23(12-8-14)15(2)13-22-16(19-6)20-9-10-21-17(24)25-18(3,4)5/h14-15H,7-13H2,1-6H3,(H,21,24)(H2,19,20,22).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 355.53 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).