tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate

C18H37N5O3 — CID 111314234

IUPACtert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C18H37N5O3/c1-17(2,3)26-16(24)22(7)9-8-20-15(19-6)21-14-18(4,5)23-10-12-25-13-11-23/h8-14H2,1-7H3,(H2,19,20,21)
InChIKeyYJFUZILADKFJEU-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.13
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111314234) has the molecular formula C18H37N5O3 and a molecular weight of 371.53 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111314234
Molecular FormulaC18H37N5O3
Molecular Weight371.53 g/mol
Exact Mass371.29
IUPAC Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C18H37N5O3/c1-17(2,3)26-16(24)22(7)9-8-20-15(19-6)21-14-18(4,5)23-10-12-25-13-11-23/h8-14H2,1-7H3,(H2,19,20,21)
InChIKeyYJFUZILADKFJEU-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111320565
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111314282
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315911
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315120
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111784225
2-methyl-1-(5-methylhexyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111579591
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315226
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
4-methoxy-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111314720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate (CID 111314234) is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(C)(C)N1CCOCC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is YJFUZILADKFJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3/c1-17(2,3)26-16(24)22(7)9-8-20-15(19-6)21-14-18(4,5)23-10-12-25-13-11-23/h8-14H2,1-7H3,(H2,19,20,21).
What are the key properties of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 371.53 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111314234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).