tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate

C21H30N4O3 — CID 86956646

IUPACtert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate
SMILESCc1ccc(-n2ccnc2)c(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C21H30N4O3/c1-14(2)17(24-20(27)28-21(4,5)6)12-23-19(26)16-11-15(3)7-8-18(16)25-10-9-22-13-25/h7-11,13-14,17H,12H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyDKRJBSCAQNGFMY-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate (PubChem CID 86956646) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate
PubChem CID86956646
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate
SMILESCc1ccc(-n2ccnc2)c(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C21H30N4O3/c1-14(2)17(24-20(27)28-21(4,5)6)12-23-19(26)16-11-15(3)7-8-18(16)25-10-9-22-13-25/h7-11,13-14,17H,12H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyDKRJBSCAQNGFMY-UHFFFAOYSA-N
XLogP3.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-imidazol-1-yl-5-methylbenzamide
CID 111566196
tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate
CID 86956659
tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956613
tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate
CID 86956679
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
CID 86956683
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
CID 157137598
tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
CID 86956665
tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
CID 86956632
N-(2-hydroxy-2,3-dimethylbutyl)-5-methyl-2-pyrrolidin-1-ylbenzamide
CID 111484468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate (CID 86956646) is tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate is Cc1ccc(-n2ccnc2)c(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is DKRJBSCAQNGFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(2)17(24-20(27)28-21(4,5)6)12-23-19(26)16-11-15(3)7-8-18(16)25-10-9-22-13-25/h7-11,13-14,17H,12H2,1-6H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 386.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86956646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).