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

C22H35N7O2 — CID 111706437

IUPACtert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
SMILESC/N=C(\NCc1ncnn1C)NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H35N7O2/c1-15(2)16-8-10-17(11-9-16)18(28-21(30)31-22(3,4)5)12-24-20(23-6)25-13-19-26-14-27-29(19)7/h8-11,14-15,18H,12-13H2,1-7H3,(H,28,30)(H2,23,24,25)
InChIKeyNWWFUOGHPWSUKA-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.87
Rot. Bonds7

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

tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate (PubChem CID 111706437) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
PubChem CID111706437
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
SMILESC/N=C(\NCc1ncnn1C)NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H35N7O2/c1-15(2)16-8-10-17(11-9-16)18(28-21(30)31-22(3,4)5)12-24-20(23-6)25-13-19-26-14-27-29(19)7/h8-11,14-15,18H,12-13H2,1-7H3,(H,28,30)(H2,23,24,25)
InChIKeyNWWFUOGHPWSUKA-UHFFFAOYSA-N
XLogP2.87
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.87
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 N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 109430742
tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760184
tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111762106
1-[2-(2,6-dichlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705021
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413102
tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465590
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
N-butan-2-yl-4-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705455
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706908
1-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate (CID 111706437) is tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate is C/N=C(\NCc1ncnn1C)NCC(NC(=O)OC(C)(C)C)c1ccc(C(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
The InChIKey is NWWFUOGHPWSUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-15(2)16-8-10-17(11-9-16)18(28-21(30)31-22(3,4)5)12-24-20(23-6)25-13-19-26-14-27-29(19)7/h8-11,14-15,18H,12-13H2,1-7H3,(H,28,30)(H2,23,24,25).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate has a molecular weight of 429.57 g/mol, XLogP of 2.87, 7 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'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 111706437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).