tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C21H31N7O3 — CID 109465376

IUPACtert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N7O3/c1-6-22-19(24-15-12-28(13-15)20(29)31-21(2,3)4)23-11-17-25-18(27-26-17)14-7-9-16(30-5)10-8-14/h7-10,15H,6,11-13H2,1-5H3,(H2,22,23,24)(H,25,26,27)
InChIKeyVIWZRXIKDXOGIU-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465376) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465376
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N7O3/c1-6-22-19(24-15-12-28(13-15)20(29)31-21(2,3)4)23-11-17-25-18(27-26-17)14-7-9-16(30-5)10-8-14/h7-10,15H,6,11-13H2,1-5H3,(H2,22,23,24)(H,25,26,27)
InChIKeyVIWZRXIKDXOGIU-UHFFFAOYSA-N
XLogP2.15
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466707
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466223
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 56524382
tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466693
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111261487
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111210799
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465376) is tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is VIWZRXIKDXOGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-6-22-19(24-15-12-28(13-15)20(29)31-21(2,3)4)23-11-17-25-18(27-26-17)14-7-9-16(30-5)10-8-14/h7-10,15H,6,11-13H2,1-5H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).