tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate

C17H34N4O2 — CID 111884497

IUPACtert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCC(C)C1
InChIInChI=1S/C17H34N4O2/c1-13-7-6-8-14(11-13)12-21-15(18-5)19-9-10-20-16(22)23-17(2,3)4/h13-14H,6-12H2,1-5H3,(H,20,22)(H2,18,19,21)
InChIKeyRZZDRQMPUURNDG-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884497) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111884497
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCC(C)C1
InChIInChI=1S/C17H34N4O2/c1-13-7-6-8-14(11-13)12-21-15(18-5)19-9-10-20-16(22)23-17(2,3)4/h13-14H,6-12H2,1-5H3,(H,20,22)(H2,18,19,21)
InChIKeyRZZDRQMPUURNDG-UHFFFAOYSA-N
XLogP2.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
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

tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
1-(cyclopropylmethyl)-2-methyl-3-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111868697
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
2-methyl-1-[(3-methylcyclohexyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111962409
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
tert-butyl N-[[2-[(3-methylcyclohexyl)methylamino]cyclopentyl]methyl]carbamate
CID 107251461
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884169
1-cyclopropyl-2-methyl-3-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110934560
tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
CID 104701959
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111884497) is tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCC(C)C1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is RZZDRQMPUURNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-13-7-6-8-14(11-13)12-21-15(18-5)19-9-10-20-16(22)23-17(2,3)4/h13-14H,6-12H2,1-5H3,(H,20,22)(H2,18,19,21).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 326.49 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 tert-butyl N-[2-[[N'-methyl-N-[(3-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).