N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide

C21H30F2N6O2 — CID 111866706

IUPACN-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2nccn2C(F)F)NCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H30F2N6O2/c1-14(2)31-16-8-6-15(7-9-16)27-20(26-13-18(30)28-21(3,4)5)25-12-17-24-10-11-29(17)19(22)23/h6-11,14,19H,12-13H2,1-5H3,(H,28,30)(H2,25,26,27)
InChIKeyDPOGOCFQAKRINJ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.54
Rot. Bonds8

About N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide (PubChem CID 111866706) has the molecular formula C21H30F2N6O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide
PubChem CID111866706
Molecular FormulaC21H30F2N6O2
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC NameN-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2nccn2C(F)F)NCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H30F2N6O2/c1-14(2)31-16-8-6-15(7-9-16)27-20(26-13-18(30)28-21(3,4)5)25-12-17-24-10-11-29(17)19(22)23/h6-11,14,19H,12-13H2,1-5H3,(H,28,30)(H2,25,26,27)
InChIKeyDPOGOCFQAKRINJ-UHFFFAOYSA-N
XLogP3.54
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862738
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861613
N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111867073
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111867094
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491581
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866817
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide (CID 111866706) is N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide is CC(C)Oc1ccc(N/C(=N/Cc2nccn2C(F)F)NCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide?
The InChIKey is DPOGOCFQAKRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O2/c1-14(2)31-16-8-6-15(7-9-16)27-20(26-13-18(30)28-21(3,4)5)25-12-17-24-10-11-29(17)19(22)23/h6-11,14,19H,12-13H2,1-5H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide has a molecular weight of 436.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111866706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).