N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide

C21H33N5O4 — CID 167825441

IUPACN-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H33N5O4/c1-14-6-7-17(26(29)30)15(2)19(14)23-20(28)22-12-16-8-10-25(11-9-16)13-18(27)24-21(3,4)5/h6-7,16H,8-13H2,1-5H3,(H,24,27)(H2,22,23,28)
InChIKeyQLZAXBRJYVWVCH-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.96
Rot. Bonds6

About N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide

N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide (PubChem CID 167825441) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide
PubChem CID167825441
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC NameN-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H33N5O4/c1-14-6-7-17(26(29)30)15(2)19(14)23-20(28)22-12-16-8-10-25(11-9-16)13-18(27)24-21(3,4)5/h6-7,16H,8-13H2,1-5H3,(H,24,27)(H2,22,23,28)
InChIKeyQLZAXBRJYVWVCH-UHFFFAOYSA-N
XLogP2.96
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133368808
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8543800
2-(4-aminopiperidin-1-yl)-N-tert-butylacetamide;dihydrochloride
CID 56773517
N-tert-butyl-2-[4-[[(3-hydroxyphenyl)methylamino]methyl]piperidin-1-yl]acetamide
CID 71975773
2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859764
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 170153352
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
N-tert-butyl-2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetamide
CID 63848272
ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8547154
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide (CID 167825441) is N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide is Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide?
The InChIKey is QLZAXBRJYVWVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-14-6-7-17(26(29)30)15(2)19(14)23-20(28)22-12-16-8-10-25(11-9-16)13-18(27)24-21(3,4)5/h6-7,16H,8-13H2,1-5H3,(H,24,27)(H2,22,23,28).
What are the key properties of N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide?
N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 167825441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).