(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine

C16H19Br2N5O2 — CID 135144740

IUPAC(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN(c2nc3c([N+](=O)[O-])c(Br)c(Br)cc3n2CC2CC2)C1
InChIInChI=1S/C16H19Br2N5O2/c17-11-6-12-14(15(13(11)18)23(24)25)20-16(22(12)7-9-3-4-9)21-5-1-2-10(19)8-21/h6,9-10H,1-5,7-8,19H2/t10-/m1/s1
InChIKeyTVRGOAWUMYFAFF-SNVBAGLBSA-N
MW473.17 g/mol
LogP3.81
Rot. Bonds4

About (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine

(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine (PubChem CID 135144740) has the molecular formula C16H19Br2N5O2 and a molecular weight of 473.17 g/mol. Its IUPAC name is (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
PubChem CID135144740
Molecular FormulaC16H19Br2N5O2
Molecular Weight473.17 g/mol
Exact Mass470.99
IUPAC Name(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN(c2nc3c([N+](=O)[O-])c(Br)c(Br)cc3n2CC2CC2)C1
InChIInChI=1S/C16H19Br2N5O2/c17-11-6-12-14(15(13(11)18)23(24)25)20-16(22(12)7-9-3-4-9)21-5-1-2-10(19)8-21/h6,9-10H,1-5,7-8,19H2/t10-/m1/s1
InChIKeyTVRGOAWUMYFAFF-SNVBAGLBSA-N
XLogP3.81
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.17
LogP ≤ 53.81
H-Bond Donors ≤ 51
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'}

Analyze (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
CID 162138792
[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-4-amine;hydrochloride
CID 135144620
(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144674
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine (CID 135144740) is (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine is N[C@@H]1CCCN(c2nc3c([N+](=O)[O-])c(Br)c(Br)cc3n2CC2CC2)C1.
What is the InChIKey of (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine?
The InChIKey is TVRGOAWUMYFAFF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19Br2N5O2/c17-11-6-12-14(15(13(11)18)23(24)25)20-16(22(12)7-9-3-4-9)21-5-1-2-10(19)8-21/h6,9-10H,1-5,7-8,19H2/t10-/m1/s1.
What are the key properties of (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine?
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine has a molecular weight of 473.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 135144740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).