tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate

C14H27N7O2 — CID 111706157

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\Cc1ncnn1C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N7O2/c1-6-15-12(18-9-11-19-10-20-21(11)5)16-7-8-17-13(22)23-14(2,3)4/h10H,6-9H2,1-5H3,(H,17,22)(H2,15,16,18)
InChIKeyRGAYUHWGJXUSHB-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.39
Rot. Bonds6

About tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111706157) has the molecular formula C14H27N7O2 and a molecular weight of 325.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111706157
Molecular FormulaC14H27N7O2
Molecular Weight325.42 g/mol
Exact Mass325.22
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\Cc1ncnn1C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N7O2/c1-6-15-12(18-9-11-19-10-20-21(11)5)16-7-8-17-13(22)23-14(2,3)4/h10H,6-9H2,1-5H3,(H,17,22)(H2,15,16,18)
InChIKeyRGAYUHWGJXUSHB-UHFFFAOYSA-N
XLogP0.39
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
tert-butyl 4-[3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111707875
tert-butyl N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885646
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111705245
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988819
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111705388
2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111707653
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111706157) is tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\Cc1ncnn1C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is RGAYUHWGJXUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O2/c1-6-15-12(18-9-11-19-10-20-21(11)5)16-7-8-17-13(22)23-14(2,3)4/h10H,6-9H2,1-5H3,(H,17,22)(H2,15,16,18).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 325.42 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111706157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).