N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride

C17H24Br2ClN5O2 — CID 135144664

IUPACN-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
SMILESCC(C)Cn1c(NC2CCCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.Cl
InChIInChI=1S/C17H23Br2N5O2.ClH/c1-10(2)9-23-13-8-12(18)14(19)16(24(25)26)15(13)22-17(23)21-11-4-3-6-20-7-5-11;/h8,10-11,20H,3-7,9H2,1-2H3,(H,21,22);1H
InChIKeyJZHRTKCISBTJCM-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.10
Rot. Bonds5

About N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride

N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride (PubChem CID 135144664) has the molecular formula C17H24Br2ClN5O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
PubChem CID135144664
Molecular FormulaC17H24Br2ClN5O2
Molecular Weight525.67 g/mol
Exact Mass523.00
IUPAC NameN-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
SMILESCC(C)Cn1c(NC2CCCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.Cl
InChIInChI=1S/C17H23Br2N5O2.ClH/c1-10(2)9-23-13-8-12(18)14(19)16(24(25)26)15(13)22-17(23)21-11-4-3-6-20-7-5-11;/h8,10-11,20H,3-7,9H2,1-2H3,(H,21,22);1H
InChIKeyJZHRTKCISBTJCM-UHFFFAOYSA-N
XLogP5.10
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 152946581
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
CID 107173655
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
CID 118524551
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine
CID 118524579
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 118524570

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride?
The IUPAC name of N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride (CID 135144664) is N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride.
What is the SMILES notation for N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride?
The canonical SMILES for N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride is CC(C)Cn1c(NC2CCCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.Cl.
What is the InChIKey of N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride?
The InChIKey is JZHRTKCISBTJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2N5O2.ClH/c1-10(2)9-23-13-8-12(18)14(19)16(24(25)26)15(13)22-17(23)21-11-4-3-6-20-7-5-11;/h8,10-11,20H,3-7,9H2,1-2H3,(H,21,22);1H.
What are the key properties of N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride?
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride has a molecular weight of 525.67 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 135144664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).