2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide

C18H27BrN4O3 — CID 133368808

IUPAC2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCC(CNc2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H27BrN4O3/c1-18(2,3)21-17(24)12-22-8-6-13(7-9-22)11-20-15-10-14(19)4-5-16(15)23(25)26/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,21,24)
InChIKeyNACHZYYCKPKKJB-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide

2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide (PubChem CID 133368808) has the molecular formula C18H27BrN4O3 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
PubChem CID133368808
Molecular FormulaC18H27BrN4O3
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Name2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCC(CNc2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H27BrN4O3/c1-18(2,3)21-17(24)12-22-8-6-13(7-9-22)11-20-15-10-14(19)4-5-16(15)23(25)26/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,21,24)
InChIKeyNACHZYYCKPKKJB-UHFFFAOYSA-N
XLogP3.40
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
CID 65341682
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide
CID 167825441
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
N-tert-butyl-2-[4-[[(3-hydroxyphenyl)methylamino]methyl]piperidin-1-yl]acetamide
CID 71975773
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide (CID 133368808) is 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CN1CCC(CNc2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide?
The InChIKey is NACHZYYCKPKKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O3/c1-18(2,3)21-17(24)12-22-8-6-13(7-9-22)11-20-15-10-14(19)4-5-16(15)23(25)26/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,21,24).
What are the key properties of 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide?
2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide has a molecular weight of 427.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 133368808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).