tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate

C21H36N4O3 — CID 31865044

IUPACtert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCc1nn(C)c(C)c1CC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C21H36N4O3/c1-15-17(16(2)25(6)24-15)13-18(26)22-14-21(11-9-7-8-10-12-21)23-19(27)28-20(3,4)5/h7-14H2,1-6H3,(H,22,26)(H,23,27)
InChIKeyPNUQSYOPEROJML-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 31865044) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate
PubChem CID31865044
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCc1nn(C)c(C)c1CC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C21H36N4O3/c1-15-17(16(2)25(6)24-15)13-18(26)22-14-21(11-9-7-8-10-12-21)23-19(27)28-20(3,4)5/h7-14H2,1-6H3,(H,22,26)(H,23,27)
InChIKeyPNUQSYOPEROJML-UHFFFAOYSA-N
XLogP3.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 39935160
ethyl N-[1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
CID 48658242
ethyl N-[(2S)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
CID 95345161
ethyl N-[(2R)-1-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
CID 95345162
N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119621119
N-[(4-ethylcyclohexyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 48861726
tert-butyl N-[(2R)-1-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propan-2-yl]carbamate
CID 51095722
Tert-butyl 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 51124303
N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 56800344
Tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate
CID 71845664
N,2-Dimethyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]azepane-2-carboxamide
CID 91919444
Tert-butyl (1r)-2-(4-{[1-(2,2-dimethylpropanoyl)-4-piperidinyl]methyl}-3,5-dimethyl-1h-pyrazol-1-yl)-1-methylethylcarbamate
CID 60011513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate (CID 31865044) is tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate is Cc1nn(C)c(C)c1CC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is PNUQSYOPEROJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-15-17(16(2)25(6)24-15)13-18(26)22-14-21(11-9-7-8-10-12-21)23-19(27)28-20(3,4)5/h7-14H2,1-6H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 392.54 g/mol, XLogP of 3.31, 5 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-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 31865044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).